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-762e6f18/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/professor-762e6f18/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-762e6f18/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/professor-762e6f18/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-762e6f18/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/professor-762e6f18/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-762e6f18/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/professor-762e6f18/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-762e6f18/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/professor-762e6f18/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-762e6f18/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/professor-762e6f18/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-762e6f18/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/professor-762e6f18/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-762e6f18/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/professor-762e6f18/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-762e6f18/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/professor-762e6f18/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-762e6f18/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/professor-762e6f18/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: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -310.735290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.735290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.735290 (E_RNA) where: Base-Base interactions energy: -189.877 where: short stacking energy: -99.046 Base-Backbone interact. energy: -0.537 local terms energy: -120.321010 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -26.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -314.111385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.111385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.111385 (E_RNA) where: Base-Base interactions energy: -215.164 where: short stacking energy: -96.717 Base-Backbone interact. energy: -0.852 local terms energy: -98.095959 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -13.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -312.319606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.319606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.319606 (E_RNA) where: Base-Base interactions energy: -197.932 where: short stacking energy: -94.983 Base-Backbone interact. energy: -0.486 local terms energy: -113.901668 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -17.487 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: 7 Temperature: 1.100000 Total energy: -315.518711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.518711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.518711 (E_RNA) where: Base-Base interactions energy: -197.129 where: short stacking energy: -94.871 Base-Backbone interact. energy: -0.034 local terms energy: -118.355387 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -21.625 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: 7 Temperature: 1.150000 Total energy: -314.539832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.539832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.539832 (E_RNA) where: Base-Base interactions energy: -200.536 where: short stacking energy: -94.854 Base-Backbone interact. energy: -0.131 local terms energy: -113.872739 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -16.666 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: 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: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -149.887929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.887929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.887929 (E_RNA) where: Base-Base interactions energy: -52.927 where: short stacking energy: -49.249 Base-Backbone interact. energy: -0.695 local terms energy: -96.265627 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -8.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -183.601578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.601578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.601578 (E_RNA) where: Base-Base interactions energy: -94.637 where: short stacking energy: -56.741 Base-Backbone interact. energy: -1.382 local terms energy: -87.582664 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -1.961 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: 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: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -322.909423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.909423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.909423 (E_RNA) where: Base-Base interactions energy: -188.190 where: short stacking energy: -112.288 Base-Backbone interact. energy: -0.233 local terms energy: -134.486333 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -27.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -329.099911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.099911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.099911 (E_RNA) where: Base-Base interactions energy: -216.342 where: short stacking energy: -98.583 Base-Backbone interact. energy: -1.427 local terms energy: -111.330251 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -24.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -389.251298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.251298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.251298 (E_RNA) where: Base-Base interactions energy: -252.434 where: short stacking energy: -127.838 Base-Backbone interact. energy: -1.259 local terms energy: -135.558361 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -32.385 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: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -192.335453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.335453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.335453 (E_RNA) where: Base-Base interactions energy: -108.152 where: short stacking energy: -53.449 Base-Backbone interact. energy: -0.089 local terms energy: -84.094870 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -2.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -158.501158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.501158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.501158 (E_RNA) where: Base-Base interactions energy: -84.985 where: short stacking energy: -33.393 Base-Backbone interact. energy: -0.518 local terms energy: -72.997937 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: 3.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -234.188727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.188727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.188727 (E_RNA) where: Base-Base interactions energy: -124.316 where: short stacking energy: -74.362 Base-Backbone interact. energy: -0.261 local terms energy: -109.611658 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -20.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -138.123923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.123923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.123923 (E_RNA) where: Base-Base interactions energy: -48.335 where: short stacking energy: -44.540 Base-Backbone interact. energy: -0.596 local terms energy: -89.192676 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -0.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -334.501979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.501979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.501979 (E_RNA) where: Base-Base interactions energy: -198.899 where: short stacking energy: -99.990 Base-Backbone interact. energy: -0.382 local terms energy: -135.221095 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -22.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -311.383462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.383462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.383462 (E_RNA) where: Base-Base interactions energy: -191.435 where: short stacking energy: -77.544 Base-Backbone interact. energy: -0.180 local terms energy: -119.768917 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -18.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -353.932532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.932532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.932532 (E_RNA) where: Base-Base interactions energy: -234.118 where: short stacking energy: -101.584 Base-Backbone interact. energy: -0.124 local terms energy: -119.690654 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -20.482 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: 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: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -370.317588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.317588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.317588 (E_RNA) where: Base-Base interactions energy: -246.206 where: short stacking energy: -114.044 Base-Backbone interact. energy: -0.089 local terms energy: -124.022381 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -29.043 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: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -169.763875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.763875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.763875 (E_RNA) where: Base-Base interactions energy: -73.186 where: short stacking energy: -59.350 Base-Backbone interact. energy: -0.251 local terms energy: -96.326777 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -5.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -168.326257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.326257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.326257 (E_RNA) where: Base-Base interactions energy: -88.291 where: short stacking energy: -44.832 Base-Backbone interact. energy: 0.936 local terms energy: -80.970801 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -4.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -136.765205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.765205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.765205 (E_RNA) where: Base-Base interactions energy: -52.990 where: short stacking energy: -52.990 Base-Backbone interact. energy: -0.308 local terms energy: -83.466481 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -4.042 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: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -132.938746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.938746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.938746 (E_RNA) where: Base-Base interactions energy: -46.959 where: short stacking energy: -37.668 Base-Backbone interact. energy: -0.641 local terms energy: -85.338168 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -16.105 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -4.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -318.615617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.615617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.615617 (E_RNA) where: Base-Base interactions energy: -190.815 where: short stacking energy: -91.999 Base-Backbone interact. energy: -1.434 local terms energy: -126.366662 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -24.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -382.436812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.436812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.436812 (E_RNA) where: Base-Base interactions energy: -254.769 where: short stacking energy: -103.146 Base-Backbone interact. energy: -0.222 local terms energy: -127.445761 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -27.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -302.756163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.756163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.756163 (E_RNA) where: Base-Base interactions energy: -182.704 where: short stacking energy: -89.793 Base-Backbone interact. energy: -0.360 local terms energy: -119.692022 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -17.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -394.981662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.981662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.981662 (E_RNA) where: Base-Base interactions energy: -266.367 where: short stacking energy: -114.921 Base-Backbone interact. energy: -0.766 local terms energy: -127.848854 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -28.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -185.927521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.927521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.927521 (E_RNA) where: Base-Base interactions energy: -92.745 where: short stacking energy: -58.432 Base-Backbone interact. energy: -0.556 local terms energy: -92.626012 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -3.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -152.205647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.205647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.205647 (E_RNA) where: Base-Base interactions energy: -67.373 where: short stacking energy: -58.441 Base-Backbone interact. energy: -0.721 local terms energy: -84.111792 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -7.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -152.125771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.125771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.125771 (E_RNA) where: Base-Base interactions energy: -68.329 where: short stacking energy: -45.803 Base-Backbone interact. energy: 0.244 local terms energy: -84.041447 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -0.962 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: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -154.744027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.744027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.744027 (E_RNA) where: Base-Base interactions energy: -63.722 where: short stacking energy: -50.814 Base-Backbone interact. energy: -0.042 local terms energy: -90.980556 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -8.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -407.768692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.768692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.768692 (E_RNA) where: Base-Base interactions energy: -270.110 where: short stacking energy: -123.437 Base-Backbone interact. energy: -0.479 local terms energy: -137.179648 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -34.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -323.162014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.162014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.162014 (E_RNA) where: Base-Base interactions energy: -195.047 where: short stacking energy: -108.900 Base-Backbone interact. energy: 0.215 local terms energy: -128.330106 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -26.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -404.604753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.604753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.604753 (E_RNA) where: Base-Base interactions energy: -271.633 where: short stacking energy: -128.889 Base-Backbone interact. energy: -0.010 local terms energy: -132.961915 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -37.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -283.634264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.634264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.634264 (E_RNA) where: Base-Base interactions energy: -168.437 where: short stacking energy: -87.448 Base-Backbone interact. energy: -2.355 local terms energy: -112.842243 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -24.224 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: 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: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -196.796933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.796933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.796933 (E_RNA) where: Base-Base interactions energy: -108.811 where: short stacking energy: -72.483 Base-Backbone interact. energy: 4.690 local terms energy: -92.675682 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -10.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -156.660411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.660411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.660411 (E_RNA) where: Base-Base interactions energy: -66.069 where: short stacking energy: -59.326 Base-Backbone interact. energy: -0.340 local terms energy: -90.251187 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -8.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -146.706582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.706582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.706582 (E_RNA) where: Base-Base interactions energy: -60.690 where: short stacking energy: -33.476 Base-Backbone interact. energy: 1.933 local terms energy: -87.949013 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: 0.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -158.100365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.100365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.100365 (E_RNA) where: Base-Base interactions energy: -71.803 where: short stacking energy: -37.777 Base-Backbone interact. energy: -1.047 local terms energy: -85.250966 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: 1.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -431.634962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.634962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.634962 (E_RNA) where: Base-Base interactions energy: -290.051 where: short stacking energy: -127.030 Base-Backbone interact. energy: -0.159 local terms energy: -141.425463 where: bonds (distance) C4'-P energy: -31.213 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -35.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -395.993845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.993845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.993845 (E_RNA) where: Base-Base interactions energy: -259.234 where: short stacking energy: -122.090 Base-Backbone interact. energy: -0.851 local terms energy: -135.908001 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -30.807 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: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -405.924578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.924578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.924578 (E_RNA) where: Base-Base interactions energy: -272.292 where: short stacking energy: -123.109 Base-Backbone interact. energy: 0.004 local terms energy: -133.636550 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -35.246 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: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -309.774214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.774214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.774214 (E_RNA) where: Base-Base interactions energy: -190.626 where: short stacking energy: -99.483 Base-Backbone interact. energy: -1.412 local terms energy: -117.736546 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -21.667 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: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -258.591796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.591796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.591796 (E_RNA) where: Base-Base interactions energy: -154.559 where: short stacking energy: -84.128 Base-Backbone interact. energy: -1.084 local terms energy: -102.948410 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -14.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -254.379743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.379743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.379743 (E_RNA) where: Base-Base interactions energy: -152.109 where: short stacking energy: -102.852 Base-Backbone interact. energy: -0.824 local terms energy: -101.446800 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -26.309 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: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -216.087384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.087384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.087384 (E_RNA) where: Base-Base interactions energy: -119.023 where: short stacking energy: -67.698 Base-Backbone interact. energy: 1.077 local terms energy: -98.141183 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -18.698 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: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -138.484190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.484190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.484190 (E_RNA) where: Base-Base interactions energy: -46.665 where: short stacking energy: -37.448 Base-Backbone interact. energy: -0.585 local terms energy: -91.233775 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: 1.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -131.890911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.890911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.890911 (E_RNA) where: Base-Base interactions energy: -44.305 where: short stacking energy: -43.044 Base-Backbone interact. energy: -1.088 local terms energy: -86.498211 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: 1.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -123.206114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.206114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.206114 (E_RNA) where: Base-Base interactions energy: -41.685 where: short stacking energy: -29.752 Base-Backbone interact. energy: -0.444 local terms energy: -81.077250 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -3.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -434.970277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.970277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.970277 (E_RNA) where: Base-Base interactions energy: -291.745 where: short stacking energy: -130.875 Base-Backbone interact. energy: -0.119 local terms energy: -143.105336 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -22.823 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: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -421.615543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.615543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.615543 (E_RNA) where: Base-Base interactions energy: -287.316 where: short stacking energy: -132.231 Base-Backbone interact. energy: -0.122 local terms energy: -134.177620 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -385.654194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.654194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.654194 (E_RNA) where: Base-Base interactions energy: -256.946 where: short stacking energy: -112.501 Base-Backbone interact. energy: -1.051 local terms energy: -127.656700 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -33.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -292.481960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.481960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.481960 (E_RNA) where: Base-Base interactions energy: -183.772 where: short stacking energy: -89.432 Base-Backbone interact. energy: -0.559 local terms energy: -108.150876 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -17.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -257.425251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.425251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.425251 (E_RNA) where: Base-Base interactions energy: -143.127 where: short stacking energy: -82.104 Base-Backbone interact. energy: -0.325 local terms energy: -113.973398 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -16.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -225.158271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.158271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.158271 (E_RNA) where: Base-Base interactions energy: -133.854 where: short stacking energy: -53.705 Base-Backbone interact. energy: 0.978 local terms energy: -92.282395 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -6.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -198.574220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.574220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.574220 (E_RNA) where: Base-Base interactions energy: -93.002 where: short stacking energy: -74.143 Base-Backbone interact. energy: -0.761 local terms energy: -104.812082 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -19.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -162.534707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.534707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.534707 (E_RNA) where: Base-Base interactions energy: -70.390 where: short stacking energy: -60.729 Base-Backbone interact. energy: -0.125 local terms energy: -92.019260 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -9.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -143.246728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.246728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.246728 (E_RNA) where: Base-Base interactions energy: -49.043 where: short stacking energy: -49.018 Base-Backbone interact. energy: -0.508 local terms energy: -93.695348 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -3.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -127.523619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.523619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.523619 (E_RNA) where: Base-Base interactions energy: -45.867 where: short stacking energy: -37.147 Base-Backbone interact. energy: -1.447 local terms energy: -80.209405 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -13.830 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: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -439.141318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.141318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.141318 (E_RNA) where: Base-Base interactions energy: -309.811 where: short stacking energy: -134.394 Base-Backbone interact. energy: -2.083 local terms energy: -127.246737 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -32.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -409.109224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.109224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.109224 (E_RNA) where: Base-Base interactions energy: -285.946 where: short stacking energy: -115.134 Base-Backbone interact. energy: -0.199 local terms energy: -122.963895 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -30.958 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: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -387.258102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.258102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.258102 (E_RNA) where: Base-Base interactions energy: -272.863 where: short stacking energy: -124.328 Base-Backbone interact. energy: 0.930 local terms energy: -115.324448 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -33.287 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: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -280.332203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.332203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.332203 (E_RNA) where: Base-Base interactions energy: -160.439 where: short stacking energy: -95.574 Base-Backbone interact. energy: -0.219 local terms energy: -119.674272 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -20.820 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: 5, replica: 2 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -262.296237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.296237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.296237 (E_RNA) where: Base-Base interactions energy: -149.365 where: short stacking energy: -77.060 Base-Backbone interact. energy: -0.835 local terms energy: -112.096476 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -18.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -177.013966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.013966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.013966 (E_RNA) where: Base-Base interactions energy: -77.090 where: short stacking energy: -54.426 Base-Backbone interact. energy: -0.662 local terms energy: -99.262307 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -14.064 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: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -180.241178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.241178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.241178 (E_RNA) where: Base-Base interactions energy: -76.378 where: short stacking energy: -41.169 Base-Backbone interact. energy: 1.440 local terms energy: -105.302902 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -7.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -149.383447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.383447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.383447 (E_RNA) where: Base-Base interactions energy: -54.921 where: short stacking energy: -39.812 Base-Backbone interact. energy: -0.433 local terms energy: -94.029241 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -2.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -196.004585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.004585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.004585 (E_RNA) where: Base-Base interactions energy: -105.551 where: short stacking energy: -64.597 Base-Backbone interact. energy: -0.467 local terms energy: -89.986925 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -13.258 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: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -140.578474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.578474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.578474 (E_RNA) where: Base-Base interactions energy: -47.710 where: short stacking energy: -43.579 Base-Backbone interact. energy: -0.660 local terms energy: -92.208763 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -3.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -434.833491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.833491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.833491 (E_RNA) where: Base-Base interactions energy: -284.629 where: short stacking energy: -120.814 Base-Backbone interact. energy: -1.274 local terms energy: -148.930755 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -35.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -424.216294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.216294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.216294 (E_RNA) where: Base-Base interactions energy: -288.499 where: short stacking energy: -117.941 Base-Backbone interact. energy: 0.782 local terms energy: -136.498646 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -30.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -404.228219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.228219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.228219 (E_RNA) where: Base-Base interactions energy: -272.145 where: short stacking energy: -127.978 Base-Backbone interact. energy: -0.064 local terms energy: -132.019137 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -34.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -283.769831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.769831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.769831 (E_RNA) where: Base-Base interactions energy: -165.064 where: short stacking energy: -84.286 Base-Backbone interact. energy: -1.120 local terms energy: -117.585927 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -13.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -315.320502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.320502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.320502 (E_RNA) where: Base-Base interactions energy: -198.672 where: short stacking energy: -98.776 Base-Backbone interact. energy: -0.466 local terms energy: -116.183409 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -21.871 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: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -214.272286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.272286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.272286 (E_RNA) where: Base-Base interactions energy: -119.279 where: short stacking energy: -73.628 Base-Backbone interact. energy: -0.315 local terms energy: -94.678821 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: -17.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -151.084967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.084967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.084967 (E_RNA) where: Base-Base interactions energy: -63.150 where: short stacking energy: -60.788 Base-Backbone interact. energy: -0.242 local terms energy: -87.692887 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: 1.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -189.527448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.527448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.527448 (E_RNA) where: Base-Base interactions energy: -102.486 where: short stacking energy: -50.941 Base-Backbone interact. energy: -0.647 local terms energy: -86.394763 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -3.341 tors. eta vs tors. theta energy: -7.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -150.944022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.944022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.944022 (E_RNA) where: Base-Base interactions energy: -58.430 where: short stacking energy: -50.903 Base-Backbone interact. energy: -0.809 local terms energy: -91.704895 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -3.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -145.410246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.410246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.410246 (E_RNA) where: Base-Base interactions energy: -63.320 where: short stacking energy: -52.621 Base-Backbone interact. energy: 0.857 local terms energy: -82.946963 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -14.066 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: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -429.232695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.232695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.232695 (E_RNA) where: Base-Base interactions energy: -299.145 where: short stacking energy: -139.506 Base-Backbone interact. energy: -0.290 local terms energy: -129.797894 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -33.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -417.186957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.186957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.186957 (E_RNA) where: Base-Base interactions energy: -292.376 where: short stacking energy: -109.251 Base-Backbone interact. energy: -0.259 local terms energy: -124.552106 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -17.825 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: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -413.369210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.369210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.369210 (E_RNA) where: Base-Base interactions energy: -271.107 where: short stacking energy: -130.587 Base-Backbone interact. energy: -0.559 local terms energy: -141.703332 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -21.566 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: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -280.599350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.599350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.599350 (E_RNA) where: Base-Base interactions energy: -159.614 where: short stacking energy: -85.757 Base-Backbone interact. energy: -0.628 local terms energy: -120.357055 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -22.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -289.228517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.228517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.228517 (E_RNA) where: Base-Base interactions energy: -184.371 where: short stacking energy: -78.046 Base-Backbone interact. energy: -2.835 local terms energy: -102.022621 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -7.468 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: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -229.281432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.281432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.281432 (E_RNA) where: Base-Base interactions energy: -128.993 where: short stacking energy: -68.064 Base-Backbone interact. energy: -0.725 local terms energy: -99.563805 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -12.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -208.092392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.092392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.092392 (E_RNA) where: Base-Base interactions energy: -102.006 where: short stacking energy: -58.969 Base-Backbone interact. energy: -0.156 local terms energy: -105.930663 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -14.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -164.277599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.277599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.277599 (E_RNA) where: Base-Base interactions energy: -58.884 where: short stacking energy: -58.088 Base-Backbone interact. energy: -1.996 local terms energy: -103.397961 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -10.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -150.724244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.724244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.724244 (E_RNA) where: Base-Base interactions energy: -68.119 where: short stacking energy: -52.096 Base-Backbone interact. energy: 0.627 local terms energy: -83.232309 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -9.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -125.823383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.823383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.823383 (E_RNA) where: Base-Base interactions energy: -43.088 where: short stacking energy: -38.742 Base-Backbone interact. energy: 0.065 local terms energy: -82.799796 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -1.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -427.385026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.385026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.385026 (E_RNA) where: Base-Base interactions energy: -285.695 where: short stacking energy: -134.403 Base-Backbone interact. energy: 0.646 local terms energy: -142.335919 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -33.097 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: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -422.074908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.074908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.074908 (E_RNA) where: Base-Base interactions energy: -289.648 where: short stacking energy: -132.558 Base-Backbone interact. energy: 1.195 local terms energy: -133.622453 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -412.634151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.634151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.634151 (E_RNA) where: Base-Base interactions energy: -280.717 where: short stacking energy: -123.722 Base-Backbone interact. energy: -0.168 local terms energy: -131.749004 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -33.556 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: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -317.997739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.997739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.997739 (E_RNA) where: Base-Base interactions energy: -203.576 where: short stacking energy: -104.490 Base-Backbone interact. energy: -1.669 local terms energy: -112.752815 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -19.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -295.846809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.846809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.846809 (E_RNA) where: Base-Base interactions energy: -173.224 where: short stacking energy: -100.541 Base-Backbone interact. energy: -1.255 local terms energy: -121.367588 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -23.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -235.075552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.075552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.075552 (E_RNA) where: Base-Base interactions energy: -123.891 where: short stacking energy: -81.882 Base-Backbone interact. energy: -0.111 local terms energy: -111.073125 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -19.915 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: 17 Temperature: 1.200000 Total energy: -183.362627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.362627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.362627 (E_RNA) where: Base-Base interactions energy: -93.426 where: short stacking energy: -57.148 Base-Backbone interact. energy: 0.879 local terms energy: -90.815668 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -4.718 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: 17 Temperature: 1.250000 Total energy: -145.761639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.761639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.761639 (E_RNA) where: Base-Base interactions energy: -54.566 where: short stacking energy: -54.273 Base-Backbone interact. energy: -0.550 local terms energy: -90.645521 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -6.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -163.423148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.423148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.423148 (E_RNA) where: Base-Base interactions energy: -73.409 where: short stacking energy: -48.373 Base-Backbone interact. energy: -0.750 local terms energy: -89.264068 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -7.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -128.520660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.520660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.520660 (E_RNA) where: Base-Base interactions energy: -51.660 where: short stacking energy: -51.066 Base-Backbone interact. energy: -0.263 local terms energy: -76.597604 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -6.234 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: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -434.752714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.752714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.752714 (E_RNA) where: Base-Base interactions energy: -296.336 where: short stacking energy: -135.002 Base-Backbone interact. energy: -0.618 local terms energy: -137.798380 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -41.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -428.454320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.454320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.454320 (E_RNA) where: Base-Base interactions energy: -278.890 where: short stacking energy: -120.157 Base-Backbone interact. energy: -1.427 local terms energy: -148.138068 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -420.610883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.610883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.610883 (E_RNA) where: Base-Base interactions energy: -293.431 where: short stacking energy: -116.022 Base-Backbone interact. energy: -2.002 local terms energy: -125.177659 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -33.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -325.155377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.155377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.155377 (E_RNA) where: Base-Base interactions energy: -214.900 where: short stacking energy: -99.287 Base-Backbone interact. energy: -0.966 local terms energy: -109.288898 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -22.097 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: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -289.833736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.833736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.833736 (E_RNA) where: Base-Base interactions energy: -173.651 where: short stacking energy: -95.549 Base-Backbone interact. energy: -0.477 local terms energy: -115.705765 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -18.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -269.926582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.926582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.926582 (E_RNA) where: Base-Base interactions energy: -156.205 where: short stacking energy: -73.147 Base-Backbone interact. energy: 0.393 local terms energy: -114.114431 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -16.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -180.358888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.358888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.358888 (E_RNA) where: Base-Base interactions energy: -83.008 where: short stacking energy: -44.511 Base-Backbone interact. energy: -1.018 local terms energy: -96.333013 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -2.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -133.880864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.880864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.880864 (E_RNA) where: Base-Base interactions energy: -45.305 where: short stacking energy: -45.405 Base-Backbone interact. energy: -0.344 local terms energy: -88.232502 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -1.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -139.411995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.411995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.411995 (E_RNA) where: Base-Base interactions energy: -65.710 where: short stacking energy: -48.767 Base-Backbone interact. energy: 1.018 local terms energy: -74.720865 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -7.362 tors. eta vs tors. theta energy: 0.258 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: 10, replica: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -133.872907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.872907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.872907 (E_RNA) where: Base-Base interactions energy: -50.879 where: short stacking energy: -49.009 Base-Backbone interact. energy: -0.924 local terms energy: -82.070127 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -5.411 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: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -425.254236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.254236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.254236 (E_RNA) where: Base-Base interactions energy: -279.353 where: short stacking energy: -128.684 Base-Backbone interact. energy: -0.565 local terms energy: -145.335556 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -37.846 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: 2, replica: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -425.190260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.190260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.190260 (E_RNA) where: Base-Base interactions energy: -283.147 where: short stacking energy: -122.628 Base-Backbone interact. energy: -0.185 local terms energy: -141.858831 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -38.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -404.443119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.443119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.443119 (E_RNA) where: Base-Base interactions energy: -265.831 where: short stacking energy: -123.186 Base-Backbone interact. energy: -0.428 local terms energy: -138.183600 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -33.471 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: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -346.918788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.918788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.918788 (E_RNA) where: Base-Base interactions energy: -226.869 where: short stacking energy: -91.384 Base-Backbone interact. energy: 0.473 local terms energy: -120.523565 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -20.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -276.342954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.342954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.342954 (E_RNA) where: Base-Base interactions energy: -172.724 where: short stacking energy: -97.344 Base-Backbone interact. energy: -0.400 local terms energy: -103.219250 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -15.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -273.772660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.772660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.772660 (E_RNA) where: Base-Base interactions energy: -169.861 where: short stacking energy: -78.226 Base-Backbone interact. energy: -1.048 local terms energy: -102.863443 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -15.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -171.648799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.648799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.648799 (E_RNA) where: Base-Base interactions energy: -71.895 where: short stacking energy: -71.895 Base-Backbone interact. energy: 0.019 local terms energy: -99.772635 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -6.512 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: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -196.111396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.111396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.111396 (E_RNA) where: Base-Base interactions energy: -104.188 where: short stacking energy: -72.893 Base-Backbone interact. energy: -0.531 local terms energy: -91.392691 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -2.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -145.764195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.764195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.764195 (E_RNA) where: Base-Base interactions energy: -54.964 where: short stacking energy: -47.782 Base-Backbone interact. energy: 0.668 local terms energy: -91.468140 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -5.059 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: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -128.284682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.284682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.284682 (E_RNA) where: Base-Base interactions energy: -41.344 where: short stacking energy: -41.134 Base-Backbone interact. energy: -0.486 local terms energy: -86.454722 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -6.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -424.696550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.696550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.696550 (E_RNA) where: Base-Base interactions energy: -286.454 where: short stacking energy: -124.469 Base-Backbone interact. energy: -1.693 local terms energy: -136.549380 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -33.827 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: 2, replica: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -420.149280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.149280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.149280 (E_RNA) where: Base-Base interactions energy: -291.697 where: short stacking energy: -124.078 Base-Backbone interact. energy: -0.213 local terms energy: -128.238444 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -385.697408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.697408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.697408 (E_RNA) where: Base-Base interactions energy: -250.082 where: short stacking energy: -114.870 Base-Backbone interact. energy: -0.755 local terms energy: -134.860975 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -27.535 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: 20 Temperature: 1.050000 Total energy: -409.946024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.946024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.946024 (E_RNA) where: Base-Base interactions energy: -274.620 where: short stacking energy: -126.510 Base-Backbone interact. energy: 0.032 local terms energy: -135.357832 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -35.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -288.908725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.908725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.908725 (E_RNA) where: Base-Base interactions energy: -173.061 where: short stacking energy: -88.956 Base-Backbone interact. energy: -0.119 local terms energy: -115.728280 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -15.314 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: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -311.434410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.434410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.434410 (E_RNA) where: Base-Base interactions energy: -199.450 where: short stacking energy: -85.448 Base-Backbone interact. energy: -0.505 local terms energy: -111.479061 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -17.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -233.920543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.920543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.920543 (E_RNA) where: Base-Base interactions energy: -121.087 where: short stacking energy: -71.073 Base-Backbone interact. energy: -0.459 local terms energy: -112.374763 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -16.960 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: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -155.109124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.109124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.109124 (E_RNA) where: Base-Base interactions energy: -59.535 where: short stacking energy: -53.058 Base-Backbone interact. energy: -0.287 local terms energy: -95.286849 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -2.736 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: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -144.995310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.995310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.995310 (E_RNA) where: Base-Base interactions energy: -50.969 where: short stacking energy: -49.919 Base-Backbone interact. energy: 0.227 local terms energy: -94.253878 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -8.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -122.859168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.859168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.859168 (E_RNA) where: Base-Base interactions energy: -44.011 where: short stacking energy: -38.832 Base-Backbone interact. energy: -0.364 local terms energy: -78.483760 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: 0.698 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: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -435.189191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.189191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.189191 (E_RNA) where: Base-Base interactions energy: -298.966 where: short stacking energy: -136.698 Base-Backbone interact. energy: -1.630 local terms energy: -134.593054 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -399.770831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.770831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.770831 (E_RNA) where: Base-Base interactions energy: -273.427 where: short stacking energy: -126.620 Base-Backbone interact. energy: -0.183 local terms energy: -126.161162 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -30.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -412.842424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.842424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.842424 (E_RNA) where: Base-Base interactions energy: -279.807 where: short stacking energy: -107.605 Base-Backbone interact. energy: -0.601 local terms energy: -132.434584 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -33.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -406.829205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.829205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.829205 (E_RNA) where: Base-Base interactions energy: -273.266 where: short stacking energy: -123.096 Base-Backbone interact. energy: -0.243 local terms energy: -133.320298 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -35.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -298.861250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.861250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.861250 (E_RNA) where: Base-Base interactions energy: -172.794 where: short stacking energy: -85.521 Base-Backbone interact. energy: 0.007 local terms energy: -126.074164 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -23.350 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: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -318.045329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.045329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.045329 (E_RNA) where: Base-Base interactions energy: -200.813 where: short stacking energy: -101.809 Base-Backbone interact. energy: -0.149 local terms energy: -117.083145 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -24.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -195.962051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.962051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.962051 (E_RNA) where: Base-Base interactions energy: -108.898 where: short stacking energy: -63.046 Base-Backbone interact. energy: -0.521 local terms energy: -86.543481 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -1.482 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: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -140.298855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.298855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.298855 (E_RNA) where: Base-Base interactions energy: -47.748 where: short stacking energy: -45.349 Base-Backbone interact. energy: 1.425 local terms energy: -93.975675 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -4.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -151.470328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.470328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.470328 (E_RNA) where: Base-Base interactions energy: -72.180 where: short stacking energy: -47.880 Base-Backbone interact. energy: -0.254 local terms energy: -79.036193 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: 1.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -139.636474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.636474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.636474 (E_RNA) where: Base-Base interactions energy: -47.837 where: short stacking energy: -42.664 Base-Backbone interact. energy: 0.281 local terms energy: -92.081199 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -5.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -417.520478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.520478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.520478 (E_RNA) where: Base-Base interactions energy: -275.781 where: short stacking energy: -128.568 Base-Backbone interact. energy: -0.770 local terms energy: -140.968795 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -33.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -424.355961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.355961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.355961 (E_RNA) where: Base-Base interactions energy: -293.045 where: short stacking energy: -134.003 Base-Backbone interact. energy: -0.169 local terms energy: -131.141651 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -38.474 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: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -411.869774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.869774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.869774 (E_RNA) where: Base-Base interactions energy: -270.794 where: short stacking energy: -108.882 Base-Backbone interact. energy: -0.154 local terms energy: -140.922452 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -27.770 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: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -412.456151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.456151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.456151 (E_RNA) where: Base-Base interactions energy: -263.920 where: short stacking energy: -105.974 Base-Backbone interact. energy: -0.063 local terms energy: -148.473307 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -34.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -337.881697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.881697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.881697 (E_RNA) where: Base-Base interactions energy: -214.529 where: short stacking energy: -116.208 Base-Backbone interact. energy: 1.043 local terms energy: -124.396003 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -29.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -300.822120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.822120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.822120 (E_RNA) where: Base-Base interactions energy: -178.269 where: short stacking energy: -92.642 Base-Backbone interact. energy: 0.064 local terms energy: -122.617122 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -25.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -239.708369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.708369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.708369 (E_RNA) where: Base-Base interactions energy: -139.710 where: short stacking energy: -79.711 Base-Backbone interact. energy: -0.246 local terms energy: -99.752383 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -10.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -167.386594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.386594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.386594 (E_RNA) where: Base-Base interactions energy: -72.731 where: short stacking energy: -62.727 Base-Backbone interact. energy: 1.020 local terms energy: -95.674811 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -14.113 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: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -140.813308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.813308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.813308 (E_RNA) where: Base-Base interactions energy: -57.876 where: short stacking energy: -57.876 Base-Backbone interact. energy: 0.419 local terms energy: -83.356757 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -6.792 tors. eta vs tors. theta energy: -3.138 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: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -160.014190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.014190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.014190 (E_RNA) where: Base-Base interactions energy: -74.563 where: short stacking energy: -37.801 Base-Backbone interact. energy: -0.472 local terms energy: -84.979329 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: 1.910 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: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -426.736056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.736056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.736056 (E_RNA) where: Base-Base interactions energy: -286.195 where: short stacking energy: -130.415 Base-Backbone interact. energy: 0.137 local terms energy: -140.678200 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -31.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -424.570192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.570192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.570192 (E_RNA) where: Base-Base interactions energy: -289.352 where: short stacking energy: -122.847 Base-Backbone interact. energy: 0.789 local terms energy: -136.008014 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -37.277 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: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -416.131475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.131475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.131475 (E_RNA) where: Base-Base interactions energy: -273.811 where: short stacking energy: -128.120 Base-Backbone interact. energy: -1.764 local terms energy: -140.557135 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -34.592 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: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -409.988506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.988506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.988506 (E_RNA) where: Base-Base interactions energy: -272.303 where: short stacking energy: -113.130 Base-Backbone interact. energy: -0.392 local terms energy: -137.292670 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -345.021722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.021722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.021722 (E_RNA) where: Base-Base interactions energy: -214.313 where: short stacking energy: -106.511 Base-Backbone interact. energy: 0.360 local terms energy: -131.068130 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -34.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -309.615424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.615424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.615424 (E_RNA) where: Base-Base interactions energy: -193.555 where: short stacking energy: -88.994 Base-Backbone interact. energy: -1.170 local terms energy: -114.889962 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -16.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -246.808066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.808066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.808066 (E_RNA) where: Base-Base interactions energy: -137.271 where: short stacking energy: -75.712 Base-Backbone interact. energy: -0.410 local terms energy: -109.126325 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -17.736 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: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -162.350026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.350026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.350026 (E_RNA) where: Base-Base interactions energy: -57.872 where: short stacking energy: -48.399 Base-Backbone interact. energy: 1.043 local terms energy: -105.521078 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -4.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -143.213758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.213758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.213758 (E_RNA) where: Base-Base interactions energy: -63.474 where: short stacking energy: -48.143 Base-Backbone interact. energy: -0.312 local terms energy: -79.427670 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -4.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -164.749450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.749450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.749450 (E_RNA) where: Base-Base interactions energy: -92.426 where: short stacking energy: -46.819 Base-Backbone interact. energy: 3.115 local terms energy: -75.438410 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -3.588 tors. eta vs tors. theta energy: -6.587 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: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -434.986817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.986817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.986817 (E_RNA) where: Base-Base interactions energy: -301.818 where: short stacking energy: -121.409 Base-Backbone interact. energy: -0.364 local terms energy: -132.804314 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -26.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -408.199945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.199945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.199945 (E_RNA) where: Base-Base interactions energy: -265.807 where: short stacking energy: -127.789 Base-Backbone interact. energy: 1.422 local terms energy: -143.814855 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -412.883144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.883144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.883144 (E_RNA) where: Base-Base interactions energy: -278.611 where: short stacking energy: -122.981 Base-Backbone interact. energy: 0.185 local terms energy: -134.457752 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -39.737 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: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -399.884830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.884830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.884830 (E_RNA) where: Base-Base interactions energy: -256.429 where: short stacking energy: -134.085 Base-Backbone interact. energy: 0.168 local terms energy: -143.623497 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -43.291 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: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -318.857468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.857468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.857468 (E_RNA) where: Base-Base interactions energy: -200.104 where: short stacking energy: -82.402 Base-Backbone interact. energy: -0.171 local terms energy: -118.581715 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -16.804 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: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -315.031430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.031430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.031430 (E_RNA) where: Base-Base interactions energy: -207.529 where: short stacking energy: -79.759 Base-Backbone interact. energy: -0.472 local terms energy: -107.030433 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -15.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -287.795242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.795242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.795242 (E_RNA) where: Base-Base interactions energy: -171.221 where: short stacking energy: -93.975 Base-Backbone interact. energy: -0.117 local terms energy: -116.457552 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -19.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -164.817008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.817008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.817008 (E_RNA) where: Base-Base interactions energy: -69.188 where: short stacking energy: -47.818 Base-Backbone interact. energy: 0.751 local terms energy: -96.379979 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -3.214 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: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -162.658928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.658928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.658928 (E_RNA) where: Base-Base interactions energy: -75.482 where: short stacking energy: -48.246 Base-Backbone interact. energy: -0.242 local terms energy: -86.935049 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: 0.200 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: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -130.473959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.473959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.473959 (E_RNA) where: Base-Base interactions energy: -49.641 where: short stacking energy: -35.071 Base-Backbone interact. energy: 0.303 local terms energy: -81.135824 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -9.850 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: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -445.671808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.671808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.671808 (E_RNA) where: Base-Base interactions energy: -305.324 where: short stacking energy: -127.706 Base-Backbone interact. energy: -0.733 local terms energy: -139.615065 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -432.760573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.760573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.760573 (E_RNA) where: Base-Base interactions energy: -298.323 where: short stacking energy: -139.342 Base-Backbone interact. energy: -0.422 local terms energy: -134.014996 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -20.002 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: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -413.216589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.216589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.216589 (E_RNA) where: Base-Base interactions energy: -279.894 where: short stacking energy: -119.817 Base-Backbone interact. energy: 0.928 local terms energy: -134.250330 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -32.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -372.788704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.788704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.788704 (E_RNA) where: Base-Base interactions energy: -230.579 where: short stacking energy: -124.755 Base-Backbone interact. energy: -0.230 local terms energy: -141.980239 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -34.265 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: 25 Temperature: 1.100000 Total energy: -368.680807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.680807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.680807 (E_RNA) where: Base-Base interactions energy: -239.512 where: short stacking energy: -120.891 Base-Backbone interact. energy: -0.341 local terms energy: -128.827522 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -36.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -319.111627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.111627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.111627 (E_RNA) where: Base-Base interactions energy: -203.670 where: short stacking energy: -90.917 Base-Backbone interact. energy: -0.441 local terms energy: -115.000481 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -24.188 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: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -279.219577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.219577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.219577 (E_RNA) where: Base-Base interactions energy: -178.263 where: short stacking energy: -76.514 Base-Backbone interact. energy: -0.353 local terms energy: -100.604270 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -10.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -180.866038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.866038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.866038 (E_RNA) where: Base-Base interactions energy: -96.858 where: short stacking energy: -62.221 Base-Backbone interact. energy: 0.599 local terms energy: -84.607186 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -0.535 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: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -143.244929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.244929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.244929 (E_RNA) where: Base-Base interactions energy: -56.509 where: short stacking energy: -45.293 Base-Backbone interact. energy: -0.105 local terms energy: -86.630360 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -0.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -141.880497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.880497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.880497 (E_RNA) where: Base-Base interactions energy: -52.903 where: short stacking energy: -25.680 Base-Backbone interact. energy: -0.926 local terms energy: -88.050732 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -12.979 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: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -455.394243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.394243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.394243 (E_RNA) where: Base-Base interactions energy: -308.083 where: short stacking energy: -130.087 Base-Backbone interact. energy: -0.279 local terms energy: -147.031897 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -40.250 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: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -441.221571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.221571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.221571 (E_RNA) where: Base-Base interactions energy: -301.736 where: short stacking energy: -139.061 Base-Backbone interact. energy: -0.020 local terms energy: -139.465006 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -41.880 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: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -403.151594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.151594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.151594 (E_RNA) where: Base-Base interactions energy: -260.757 where: short stacking energy: -118.856 Base-Backbone interact. energy: -0.339 local terms energy: -142.055175 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -21.590 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: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -370.550827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.550827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.550827 (E_RNA) where: Base-Base interactions energy: -239.093 where: short stacking energy: -135.263 Base-Backbone interact. energy: -0.040 local terms energy: -131.418331 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -35.426 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: 26 Temperature: 1.100000 Total energy: -374.390249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.390249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.390249 (E_RNA) where: Base-Base interactions energy: -233.719 where: short stacking energy: -105.245 Base-Backbone interact. energy: -0.435 local terms energy: -140.235559 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -31.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -341.720570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.720570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.720570 (E_RNA) where: Base-Base interactions energy: -228.669 where: short stacking energy: -99.160 Base-Backbone interact. energy: -1.885 local terms energy: -111.166712 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -24.568 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: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -303.619497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.619497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.619497 (E_RNA) where: Base-Base interactions energy: -193.099 where: short stacking energy: -84.392 Base-Backbone interact. energy: -0.346 local terms energy: -110.174591 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -19.943 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: 26 Temperature: 1.250000 Total energy: -198.219838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.219838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.219838 (E_RNA) where: Base-Base interactions energy: -88.619 where: short stacking energy: -58.867 Base-Backbone interact. energy: -1.197 local terms energy: -108.404378 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -10.764 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: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -212.332486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.332486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.332486 (E_RNA) where: Base-Base interactions energy: -110.807 where: short stacking energy: -55.312 Base-Backbone interact. energy: -1.143 local terms energy: -100.382966 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -5.178 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: 26 Temperature: 1.350000 Total energy: -115.969772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.969772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.969772 (E_RNA) where: Base-Base interactions energy: -35.862 where: short stacking energy: -26.468 Base-Backbone interact. energy: -0.091 local terms energy: -80.017171 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: 11.957 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: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -448.919225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.919225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.919225 (E_RNA) where: Base-Base interactions energy: -303.580 where: short stacking energy: -115.508 Base-Backbone interact. energy: -0.725 local terms energy: -144.614309 where: bonds (distance) C4'-P energy: -32.927 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -33.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -429.913491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.913491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.913491 (E_RNA) where: Base-Base interactions energy: -296.827 where: short stacking energy: -131.950 Base-Backbone interact. energy: -0.022 local terms energy: -133.064442 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -392.087199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.087199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.087199 (E_RNA) where: Base-Base interactions energy: -261.741 where: short stacking energy: -124.153 Base-Backbone interact. energy: 0.738 local terms energy: -131.084117 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -34.613 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: 27 Temperature: 1.050000 Total energy: -406.708989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.708989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.708989 (E_RNA) where: Base-Base interactions energy: -265.513 where: short stacking energy: -121.493 Base-Backbone interact. energy: -0.308 local terms energy: -140.888286 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -338.774306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.774306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.774306 (E_RNA) where: Base-Base interactions energy: -214.033 where: short stacking energy: -116.055 Base-Backbone interact. energy: -0.318 local terms energy: -124.422532 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -18.616 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: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -348.705219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.705219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.705219 (E_RNA) where: Base-Base interactions energy: -225.446 where: short stacking energy: -100.253 Base-Backbone interact. energy: -0.197 local terms energy: -123.062569 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -23.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -334.805487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.805487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.805487 (E_RNA) where: Base-Base interactions energy: -236.803 where: short stacking energy: -104.536 Base-Backbone interact. energy: 2.338 local terms energy: -100.341039 where: bonds (distance) C4'-P energy: -9.586 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -27.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -225.353486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.353486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.353486 (E_RNA) where: Base-Base interactions energy: -131.602 where: short stacking energy: -67.262 Base-Backbone interact. energy: -0.116 local terms energy: -93.635524 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -9.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -229.268977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.268977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.268977 (E_RNA) where: Base-Base interactions energy: -145.224 where: short stacking energy: -67.011 Base-Backbone interact. energy: -0.334 local terms energy: -83.710323 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -7.335 tors. eta vs tors. theta energy: -12.634 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: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -138.454642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.454642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.454642 (E_RNA) where: Base-Base interactions energy: -47.259 where: short stacking energy: -31.631 Base-Backbone interact. energy: -0.626 local terms energy: -90.569357 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -15.277 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: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -442.019882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.019882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.019882 (E_RNA) where: Base-Base interactions energy: -301.079 where: short stacking energy: -145.037 Base-Backbone interact. energy: -0.018 local terms energy: -140.922740 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -41.014 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: 28 Temperature: 0.950000 Total energy: -432.777908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.777908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.777908 (E_RNA) where: Base-Base interactions energy: -288.780 where: short stacking energy: -120.700 Base-Backbone interact. energy: -0.614 local terms energy: -143.384261 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -35.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -394.865200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.865200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.865200 (E_RNA) where: Base-Base interactions energy: -261.886 where: short stacking energy: -122.794 Base-Backbone interact. energy: -0.050 local terms energy: -132.928780 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -36.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -355.346827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.346827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.346827 (E_RNA) where: Base-Base interactions energy: -235.959 where: short stacking energy: -116.677 Base-Backbone interact. energy: -0.170 local terms energy: -119.218306 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -30.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -386.791478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.791478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.791478 (E_RNA) where: Base-Base interactions energy: -257.614 where: short stacking energy: -115.299 Base-Backbone interact. energy: -0.446 local terms energy: -128.731528 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -33.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -339.376264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.376264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.376264 (E_RNA) where: Base-Base interactions energy: -222.490 where: short stacking energy: -114.261 Base-Backbone interact. energy: -0.805 local terms energy: -116.080839 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -27.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -394.775568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.775568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.775568 (E_RNA) where: Base-Base interactions energy: -269.560 where: short stacking energy: -120.778 Base-Backbone interact. energy: 0.164 local terms energy: -125.379618 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -35.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -222.698323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.698323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.698323 (E_RNA) where: Base-Base interactions energy: -127.238 where: short stacking energy: -62.422 Base-Backbone interact. energy: -0.814 local terms energy: -94.646605 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -5.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -198.741348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.741348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.741348 (E_RNA) where: Base-Base interactions energy: -99.021 where: short stacking energy: -56.013 Base-Backbone interact. energy: -0.945 local terms energy: -98.775206 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -11.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -142.217412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.217412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.217412 (E_RNA) where: Base-Base interactions energy: -46.620 where: short stacking energy: -44.203 Base-Backbone interact. energy: -1.047 local terms energy: -94.550893 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: 0.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -433.372434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.372434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.372434 (E_RNA) where: Base-Base interactions energy: -288.757 where: short stacking energy: -133.142 Base-Backbone interact. energy: -0.013 local terms energy: -144.602509 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -33.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -402.842929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.842929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.842929 (E_RNA) where: Base-Base interactions energy: -265.845 where: short stacking energy: -136.994 Base-Backbone interact. energy: -0.346 local terms energy: -136.652197 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -432.138546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.138546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.138546 (E_RNA) where: Base-Base interactions energy: -309.394 where: short stacking energy: -121.449 Base-Backbone interact. energy: -1.211 local terms energy: -121.532869 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -19.195 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: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -400.154739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.154739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.154739 (E_RNA) where: Base-Base interactions energy: -275.886 where: short stacking energy: -128.891 Base-Backbone interact. energy: -0.020 local terms energy: -124.249105 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -29.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -339.320369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.320369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.320369 (E_RNA) where: Base-Base interactions energy: -220.690 where: short stacking energy: -109.072 Base-Backbone interact. energy: 3.193 local terms energy: -121.823616 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -27.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -390.814073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.814073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.814073 (E_RNA) where: Base-Base interactions energy: -272.533 where: short stacking energy: -121.532 Base-Backbone interact. energy: -0.348 local terms energy: -117.933019 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -28.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -341.821093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.821093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.821093 (E_RNA) where: Base-Base interactions energy: -218.891 where: short stacking energy: -117.454 Base-Backbone interact. energy: -0.157 local terms energy: -122.773942 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -35.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -246.288271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.288271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.288271 (E_RNA) where: Base-Base interactions energy: -135.190 where: short stacking energy: -79.832 Base-Backbone interact. energy: -0.154 local terms energy: -110.944184 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -19.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -187.060037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.060037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.060037 (E_RNA) where: Base-Base interactions energy: -101.694 where: short stacking energy: -56.198 Base-Backbone interact. energy: -0.198 local terms energy: -85.168198 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -6.845 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: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -155.801755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.801755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.801755 (E_RNA) where: Base-Base interactions energy: -65.832 where: short stacking energy: -48.900 Base-Backbone interact. energy: -0.377 local terms energy: -89.592751 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -4.592 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: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -426.838262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.838262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.838262 (E_RNA) where: Base-Base interactions energy: -280.664 where: short stacking energy: -122.718 Base-Backbone interact. energy: 0.230 local terms energy: -146.404531 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -403.727153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.727153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.727153 (E_RNA) where: Base-Base interactions energy: -260.913 where: short stacking energy: -131.619 Base-Backbone interact. energy: -0.312 local terms energy: -142.501933 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -36.006 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: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -428.551830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.551830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.551830 (E_RNA) where: Base-Base interactions energy: -284.957 where: short stacking energy: -135.535 Base-Backbone interact. energy: -0.086 local terms energy: -143.508575 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -41.913 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: 30 Temperature: 1.050000 Total energy: -409.582259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.582259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.582259 (E_RNA) where: Base-Base interactions energy: -275.605 where: short stacking energy: -127.965 Base-Backbone interact. energy: -0.035 local terms energy: -133.942425 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -426.919430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.919430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.919430 (E_RNA) where: Base-Base interactions energy: -300.317 where: short stacking energy: -126.016 Base-Backbone interact. energy: -0.854 local terms energy: -125.747825 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -22.233 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: 6, replica: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -323.781377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.781377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.781377 (E_RNA) where: Base-Base interactions energy: -210.597 where: short stacking energy: -98.687 Base-Backbone interact. energy: -0.444 local terms energy: -112.740289 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -20.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -282.392411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.392411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.392411 (E_RNA) where: Base-Base interactions energy: -184.137 where: short stacking energy: -87.809 Base-Backbone interact. energy: 0.176 local terms energy: -98.431049 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -21.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -244.631365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.631365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.631365 (E_RNA) where: Base-Base interactions energy: -148.149 where: short stacking energy: -81.487 Base-Backbone interact. energy: 0.283 local terms energy: -96.766295 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -8.219 tors. eta vs tors. theta energy: -12.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -177.481920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.481920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.481920 (E_RNA) where: Base-Base interactions energy: -91.965 where: short stacking energy: -55.952 Base-Backbone interact. energy: -0.711 local terms energy: -84.805326 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -3.124 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: 10, replica: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -136.093923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.093923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.093923 (E_RNA) where: Base-Base interactions energy: -45.038 where: short stacking energy: -45.038 Base-Backbone interact. energy: -0.286 local terms energy: -90.769251 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -3.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -443.296127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.296127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.296127 (E_RNA) where: Base-Base interactions energy: -296.057 where: short stacking energy: -145.081 Base-Backbone interact. energy: -0.372 local terms energy: -146.867005 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -14.857 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: 2, replica: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -443.193632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.193632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.193632 (E_RNA) where: Base-Base interactions energy: -295.659 where: short stacking energy: -136.185 Base-Backbone interact. energy: -0.489 local terms energy: -147.044941 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -20.476 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: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -390.096044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.096044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.096044 (E_RNA) where: Base-Base interactions energy: -263.646 where: short stacking energy: -119.055 Base-Backbone interact. energy: -0.098 local terms energy: -126.351796 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -34.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -433.036246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.036246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.036246 (E_RNA) where: Base-Base interactions energy: -297.616 where: short stacking energy: -132.692 Base-Backbone interact. energy: -0.667 local terms energy: -134.752727 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -34.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -399.478491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.478491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.478491 (E_RNA) where: Base-Base interactions energy: -268.908 where: short stacking energy: -121.811 Base-Backbone interact. energy: -0.184 local terms energy: -130.385871 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -38.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -253.273287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.273287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.273287 (E_RNA) where: Base-Base interactions energy: -134.936 where: short stacking energy: -80.955 Base-Backbone interact. energy: -0.415 local terms energy: -117.922319 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -14.033 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: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -322.855802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.855802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.855802 (E_RNA) where: Base-Base interactions energy: -209.620 where: short stacking energy: -102.023 Base-Backbone interact. energy: -0.408 local terms energy: -112.828338 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -16.434 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: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -149.842244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.842244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.842244 (E_RNA) where: Base-Base interactions energy: -68.812 where: short stacking energy: -59.961 Base-Backbone interact. energy: 1.561 local terms energy: -82.590839 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: 1.643 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: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -247.617710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.617710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.617710 (E_RNA) where: Base-Base interactions energy: -151.677 where: short stacking energy: -55.111 Base-Backbone interact. energy: -1.338 local terms energy: -94.602728 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -4.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -126.290202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.290202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.290202 (E_RNA) where: Base-Base interactions energy: -48.608 where: short stacking energy: -35.722 Base-Backbone interact. energy: -0.329 local terms energy: -77.353808 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -6.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -442.547108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.547108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.547108 (E_RNA) where: Base-Base interactions energy: -294.177 where: short stacking energy: -131.933 Base-Backbone interact. energy: -0.746 local terms energy: -147.624096 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -39.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -437.977385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.977385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.977385 (E_RNA) where: Base-Base interactions energy: -294.176 where: short stacking energy: -129.222 Base-Backbone interact. energy: -0.092 local terms energy: -143.709529 where: bonds (distance) C4'-P energy: -32.508 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -34.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -443.274644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.274644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.274644 (E_RNA) where: Base-Base interactions energy: -305.339 where: short stacking energy: -126.542 Base-Backbone interact. energy: -0.882 local terms energy: -137.054194 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -34.714 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: 32 Temperature: 1.050000 Total energy: -375.389845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.389845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.389845 (E_RNA) where: Base-Base interactions energy: -233.157 where: short stacking energy: -116.239 Base-Backbone interact. energy: 0.434 local terms energy: -142.666635 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -33.266 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -423.112661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.112661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.112661 (E_RNA) where: Base-Base interactions energy: -273.577 where: short stacking energy: -130.541 Base-Backbone interact. energy: -0.029 local terms energy: -149.506923 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -40.203 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: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -264.564008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.564008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.564008 (E_RNA) where: Base-Base interactions energy: -170.391 where: short stacking energy: -79.886 Base-Backbone interact. energy: -1.393 local terms energy: -92.780345 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -13.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -329.977456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.977456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.977456 (E_RNA) where: Base-Base interactions energy: -208.303 where: short stacking energy: -95.934 Base-Backbone interact. energy: -0.408 local terms energy: -121.266530 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -29.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -155.321982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.321982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.321982 (E_RNA) where: Base-Base interactions energy: -65.123 where: short stacking energy: -52.814 Base-Backbone interact. energy: -0.102 local terms energy: -90.096941 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -5.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -225.702863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.702863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.702863 (E_RNA) where: Base-Base interactions energy: -144.889 where: short stacking energy: -74.287 Base-Backbone interact. energy: -1.451 local terms energy: -79.362942 where: bonds (distance) C4'-P energy: -6.624 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -10.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -136.520481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.520481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.520481 (E_RNA) where: Base-Base interactions energy: -66.215 where: short stacking energy: -33.955 Base-Backbone interact. energy: -0.530 local terms energy: -69.775642 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -4.532 tors. eta vs tors. theta energy: 8.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -452.161501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.161501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.161501 (E_RNA) where: Base-Base interactions energy: -306.724 where: short stacking energy: -140.008 Base-Backbone interact. energy: -0.129 local terms energy: -145.308818 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -451.991758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.991758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.991758 (E_RNA) where: Base-Base interactions energy: -311.362 where: short stacking energy: -131.216 Base-Backbone interact. energy: -0.506 local terms energy: -140.123159 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -36.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -435.278459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.278459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.278459 (E_RNA) where: Base-Base interactions energy: -296.824 where: short stacking energy: -138.135 Base-Backbone interact. energy: -0.133 local terms energy: -138.321871 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -17.759 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: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -392.550883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.550883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.550883 (E_RNA) where: Base-Base interactions energy: -258.412 where: short stacking energy: -119.150 Base-Backbone interact. energy: 0.819 local terms energy: -134.957358 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -34.754 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: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -373.641761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.641761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.641761 (E_RNA) where: Base-Base interactions energy: -240.650 where: short stacking energy: -110.516 Base-Backbone interact. energy: 1.298 local terms energy: -134.289522 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -30.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -340.723626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.723626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.723626 (E_RNA) where: Base-Base interactions energy: -224.054 where: short stacking energy: -117.321 Base-Backbone interact. energy: -0.520 local terms energy: -116.149739 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -31.164 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: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -248.762184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.762184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.762184 (E_RNA) where: Base-Base interactions energy: -138.474 where: short stacking energy: -76.398 Base-Backbone interact. energy: -0.366 local terms energy: -109.922069 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -16.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -225.421853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.421853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.421853 (E_RNA) where: Base-Base interactions energy: -127.918 where: short stacking energy: -78.097 Base-Backbone interact. energy: -0.190 local terms energy: -97.314250 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -15.258 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: 9, replica: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -151.767148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.767148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.767148 (E_RNA) where: Base-Base interactions energy: -54.558 where: short stacking energy: -54.558 Base-Backbone interact. energy: 5.214 local terms energy: -102.423174 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -14.176 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: 33 Temperature: 1.350000 Total energy: -130.968366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.968366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.968366 (E_RNA) where: Base-Base interactions energy: -50.110 where: short stacking energy: -45.489 Base-Backbone interact. energy: -0.481 local terms energy: -80.376867 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -2.847 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: 34 Temperature: 0.900000 Total energy: -478.050295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.050295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.050295 (E_RNA) where: Base-Base interactions energy: -319.515 where: short stacking energy: -141.572 Base-Backbone interact. energy: 0.876 local terms energy: -159.411393 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -28.277 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: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -445.771190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.771190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.771190 (E_RNA) where: Base-Base interactions energy: -303.179 where: short stacking energy: -135.625 Base-Backbone interact. energy: -0.041 local terms energy: -142.551213 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -22.196 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: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -430.817763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.817763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.817763 (E_RNA) where: Base-Base interactions energy: -289.728 where: short stacking energy: -129.830 Base-Backbone interact. energy: -0.816 local terms energy: -140.273772 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -40.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -405.170050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.170050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.170050 (E_RNA) where: Base-Base interactions energy: -266.534 where: short stacking energy: -115.742 Base-Backbone interact. energy: -0.727 local terms energy: -137.909521 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -373.804434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.804434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.804434 (E_RNA) where: Base-Base interactions energy: -236.157 where: short stacking energy: -111.621 Base-Backbone interact. energy: -0.263 local terms energy: -137.384511 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -31.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -307.681934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.681934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.681934 (E_RNA) where: Base-Base interactions energy: -192.059 where: short stacking energy: -90.971 Base-Backbone interact. energy: 0.557 local terms energy: -116.179742 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -17.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -261.147731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.147731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.147731 (E_RNA) where: Base-Base interactions energy: -154.299 where: short stacking energy: -86.250 Base-Backbone interact. energy: -0.073 local terms energy: -106.776595 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -14.721 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: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -233.004355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.004355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.004355 (E_RNA) where: Base-Base interactions energy: -131.419 where: short stacking energy: -77.256 Base-Backbone interact. energy: -0.152 local terms energy: -101.433880 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -13.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -139.772726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.772726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.772726 (E_RNA) where: Base-Base interactions energy: -76.375 where: short stacking energy: -52.704 Base-Backbone interact. energy: 4.350 local terms energy: -67.748567 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -7.654 tors. eta vs tors. theta energy: 6.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -190.442836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.442836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.442836 (E_RNA) where: Base-Base interactions energy: -99.369 where: short stacking energy: -68.032 Base-Backbone interact. energy: 2.087 local terms energy: -93.161000 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -10.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -454.174152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.174152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.174152 (E_RNA) where: Base-Base interactions energy: -304.359 where: short stacking energy: -129.191 Base-Backbone interact. energy: -0.278 local terms energy: -149.537400 where: bonds (distance) C4'-P energy: -31.908 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -34.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -435.432411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.432411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.432411 (E_RNA) where: Base-Base interactions energy: -286.537 where: short stacking energy: -138.123 Base-Backbone interact. energy: -0.038 local terms energy: -148.856765 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -40.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -421.944146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.944146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.944146 (E_RNA) where: Base-Base interactions energy: -276.943 where: short stacking energy: -130.304 Base-Backbone interact. energy: -0.005 local terms energy: -144.996047 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -419.961316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.961316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.961316 (E_RNA) where: Base-Base interactions energy: -281.243 where: short stacking energy: -127.629 Base-Backbone interact. energy: -0.062 local terms energy: -138.656779 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -353.881463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.881463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.881463 (E_RNA) where: Base-Base interactions energy: -224.716 where: short stacking energy: -112.489 Base-Backbone interact. energy: 2.318 local terms energy: -131.483481 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -26.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -369.041103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.041103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.041103 (E_RNA) where: Base-Base interactions energy: -252.272 where: short stacking energy: -112.509 Base-Backbone interact. energy: -0.057 local terms energy: -116.711679 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -25.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -257.194688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.194688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.194688 (E_RNA) where: Base-Base interactions energy: -148.577 where: short stacking energy: -76.904 Base-Backbone interact. energy: 4.440 local terms energy: -113.057752 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -14.631 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: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -234.066833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.066833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.066833 (E_RNA) where: Base-Base interactions energy: -131.735 where: short stacking energy: -74.243 Base-Backbone interact. energy: -0.188 local terms energy: -102.144737 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -12.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -131.238868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.238868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.238868 (E_RNA) where: Base-Base interactions energy: -50.347 where: short stacking energy: -30.182 Base-Backbone interact. energy: -0.382 local terms energy: -80.510045 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: 9.904 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: 10, replica: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -125.261080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.261080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.261080 (E_RNA) where: Base-Base interactions energy: -52.992 where: short stacking energy: -46.595 Base-Backbone interact. energy: -0.363 local terms energy: -71.905894 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -2.315 tors. eta vs tors. theta energy: -8.152 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: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -451.285662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.285662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.285662 (E_RNA) where: Base-Base interactions energy: -315.058 where: short stacking energy: -123.007 Base-Backbone interact. energy: -0.692 local terms energy: -135.535620 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -35.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -447.491577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.491577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.491577 (E_RNA) where: Base-Base interactions energy: -304.347 where: short stacking energy: -137.367 Base-Backbone interact. energy: -2.183 local terms energy: -140.961998 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -40.929 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: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -388.833522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.833522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.833522 (E_RNA) where: Base-Base interactions energy: -262.986 where: short stacking energy: -117.999 Base-Backbone interact. energy: -0.038 local terms energy: -125.809659 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -28.986 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: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -394.671835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.671835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.671835 (E_RNA) where: Base-Base interactions energy: -284.104 where: short stacking energy: -117.714 Base-Backbone interact. energy: -1.127 local terms energy: -109.441688 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -24.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -393.998520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.998520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.998520 (E_RNA) where: Base-Base interactions energy: -258.167 where: short stacking energy: -119.048 Base-Backbone interact. energy: -1.613 local terms energy: -134.218766 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -31.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -351.988767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.988767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.988767 (E_RNA) where: Base-Base interactions energy: -226.898 where: short stacking energy: -108.635 Base-Backbone interact. energy: -0.128 local terms energy: -124.962478 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -29.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -232.562956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.562956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.562956 (E_RNA) where: Base-Base interactions energy: -136.411 where: short stacking energy: -79.028 Base-Backbone interact. energy: 0.307 local terms energy: -96.459242 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -19.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -260.683121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.683121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.683121 (E_RNA) where: Base-Base interactions energy: -146.928 where: short stacking energy: -79.498 Base-Backbone interact. energy: -1.217 local terms energy: -112.537790 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -17.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -140.554033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.554033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.554033 (E_RNA) where: Base-Base interactions energy: -53.054 where: short stacking energy: -41.527 Base-Backbone interact. energy: 0.982 local terms energy: -88.482319 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -11.759 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: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -137.923309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.923309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.923309 (E_RNA) where: Base-Base interactions energy: -64.389 where: short stacking energy: -34.930 Base-Backbone interact. energy: -0.305 local terms energy: -73.229257 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: 7.524 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: 37 Temperature: 0.900000 Total energy: -462.275924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.275924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.275924 (E_RNA) where: Base-Base interactions energy: -316.478 where: short stacking energy: -133.200 Base-Backbone interact. energy: -1.085 local terms energy: -144.712814 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -444.068787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.068787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.068787 (E_RNA) where: Base-Base interactions energy: -304.718 where: short stacking energy: -137.146 Base-Backbone interact. energy: -0.144 local terms energy: -139.206937 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -41.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -404.458751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.458751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.458751 (E_RNA) where: Base-Base interactions energy: -268.929 where: short stacking energy: -122.303 Base-Backbone interact. energy: -0.167 local terms energy: -135.363288 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -30.041 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: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -391.919955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.919955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.919955 (E_RNA) where: Base-Base interactions energy: -256.929 where: short stacking energy: -114.908 Base-Backbone interact. energy: -0.147 local terms energy: -134.843879 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -29.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -403.347316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.347316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.347316 (E_RNA) where: Base-Base interactions energy: -273.737 where: short stacking energy: -113.554 Base-Backbone interact. energy: 0.463 local terms energy: -130.073555 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -31.787 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: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -365.817632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.817632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.817632 (E_RNA) where: Base-Base interactions energy: -241.787 where: short stacking energy: -127.882 Base-Backbone interact. energy: -0.122 local terms energy: -123.908234 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -35.854 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: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -238.658901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.658901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.658901 (E_RNA) where: Base-Base interactions energy: -127.654 where: short stacking energy: -75.458 Base-Backbone interact. energy: -1.275 local terms energy: -109.729003 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -16.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -228.070869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.070869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.070869 (E_RNA) where: Base-Base interactions energy: -124.399 where: short stacking energy: -79.123 Base-Backbone interact. energy: 0.003 local terms energy: -103.674252 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -17.793 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: 37 Temperature: 1.300000 Total energy: -132.562860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.562860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.562860 (E_RNA) where: Base-Base interactions energy: -48.731 where: short stacking energy: -38.785 Base-Backbone interact. energy: -0.444 local terms energy: -83.387876 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -3.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -130.104783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.104783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.104783 (E_RNA) where: Base-Base interactions energy: -61.088 where: short stacking energy: -43.576 Base-Backbone interact. energy: 0.228 local terms energy: -69.245226 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: 0.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -460.356869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.356869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.356869 (E_RNA) where: Base-Base interactions energy: -306.440 where: short stacking energy: -137.021 Base-Backbone interact. energy: -0.340 local terms energy: -153.576370 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -41.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -436.813710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.813710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.813710 (E_RNA) where: Base-Base interactions energy: -288.906 where: short stacking energy: -134.577 Base-Backbone interact. energy: 0.264 local terms energy: -148.172249 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -39.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -409.872380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.872380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.872380 (E_RNA) where: Base-Base interactions energy: -281.800 where: short stacking energy: -119.212 Base-Backbone interact. energy: -0.213 local terms energy: -127.859128 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -29.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -399.947397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.947397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.947397 (E_RNA) where: Base-Base interactions energy: -271.427 where: short stacking energy: -133.241 Base-Backbone interact. energy: -0.166 local terms energy: -128.354718 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -36.404 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: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -361.370151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.370151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.370151 (E_RNA) where: Base-Base interactions energy: -231.941 where: short stacking energy: -101.890 Base-Backbone interact. energy: -0.385 local terms energy: -129.043530 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -27.412 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: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -395.926858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.926858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.926858 (E_RNA) where: Base-Base interactions energy: -268.687 where: short stacking energy: -120.727 Base-Backbone interact. energy: -1.301 local terms energy: -125.939114 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -32.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -251.325998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.325998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.325998 (E_RNA) where: Base-Base interactions energy: -133.731 where: short stacking energy: -79.271 Base-Backbone interact. energy: 0.242 local terms energy: -117.836885 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -19.399 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: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -219.896251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.896251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.896251 (E_RNA) where: Base-Base interactions energy: -115.435 where: short stacking energy: -67.895 Base-Backbone interact. energy: 2.164 local terms energy: -106.624454 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -10.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -142.552041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.552041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.552041 (E_RNA) where: Base-Base interactions energy: -70.705 where: short stacking energy: -49.694 Base-Backbone interact. energy: -0.717 local terms energy: -71.129645 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: 2.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -139.105661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.105661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.105661 (E_RNA) where: Base-Base interactions energy: -56.001 where: short stacking energy: -52.466 Base-Backbone interact. energy: 1.043 local terms energy: -84.147164 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -8.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -468.011244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.011244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.011244 (E_RNA) where: Base-Base interactions energy: -314.727 where: short stacking energy: -136.534 Base-Backbone interact. energy: -0.861 local terms energy: -152.423240 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -450.840742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.840742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.840742 (E_RNA) where: Base-Base interactions energy: -301.824 where: short stacking energy: -141.992 Base-Backbone interact. energy: -0.251 local terms energy: -148.766194 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -21.867 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: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -410.847470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.847470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.847470 (E_RNA) where: Base-Base interactions energy: -277.040 where: short stacking energy: -128.432 Base-Backbone interact. energy: -0.758 local terms energy: -133.049993 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -34.777 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: 39 Temperature: 1.050000 Total energy: -377.585547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.585547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.585547 (E_RNA) where: Base-Base interactions energy: -246.855 where: short stacking energy: -121.863 Base-Backbone interact. energy: -0.116 local terms energy: -130.614893 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -28.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -349.943664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.943664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.943664 (E_RNA) where: Base-Base interactions energy: -226.756 where: short stacking energy: -117.295 Base-Backbone interact. energy: -0.472 local terms energy: -122.716250 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -28.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -370.269439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.269439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.269439 (E_RNA) where: Base-Base interactions energy: -255.982 where: short stacking energy: -112.309 Base-Backbone interact. energy: 0.936 local terms energy: -115.223359 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -27.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -247.044389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.044389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.044389 (E_RNA) where: Base-Base interactions energy: -139.794 where: short stacking energy: -71.572 Base-Backbone interact. energy: -1.180 local terms energy: -106.070749 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -14.094 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: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -226.659647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.659647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.659647 (E_RNA) where: Base-Base interactions energy: -134.804 where: short stacking energy: -62.390 Base-Backbone interact. energy: -0.345 local terms energy: -91.510769 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -11.295 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: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -132.351020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.351020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.351020 (E_RNA) where: Base-Base interactions energy: -40.759 where: short stacking energy: -40.759 Base-Backbone interact. energy: -0.551 local terms energy: -91.041029 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -4.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -150.466628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.466628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.466628 (E_RNA) where: Base-Base interactions energy: -57.162 where: short stacking energy: -51.926 Base-Backbone interact. energy: -1.056 local terms energy: -92.248826 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -9.096 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: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -454.892752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.892752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.892752 (E_RNA) where: Base-Base interactions energy: -304.660 where: short stacking energy: -141.782 Base-Backbone interact. energy: 1.178 local terms energy: -151.410432 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -37.933 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: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -443.268362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.268362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.268362 (E_RNA) where: Base-Base interactions energy: -302.545 where: short stacking energy: -123.834 Base-Backbone interact. energy: -1.951 local terms energy: -138.772411 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -35.810 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: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -419.774914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.774914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.774914 (E_RNA) where: Base-Base interactions energy: -282.908 where: short stacking energy: -136.332 Base-Backbone interact. energy: -0.040 local terms energy: -136.826496 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -18.473 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: 4, replica: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -390.118458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.118458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.118458 (E_RNA) where: Base-Base interactions energy: -258.010 where: short stacking energy: -127.297 Base-Backbone interact. energy: -0.024 local terms energy: -132.084809 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -11.070 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: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -390.518110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.518110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.518110 (E_RNA) where: Base-Base interactions energy: -260.071 where: short stacking energy: -116.291 Base-Backbone interact. energy: -0.475 local terms energy: -129.972307 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -34.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -365.027770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.027770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.027770 (E_RNA) where: Base-Base interactions energy: -244.722 where: short stacking energy: -115.797 Base-Backbone interact. energy: -0.215 local terms energy: -120.090251 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -16.688 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: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -251.123348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.123348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.123348 (E_RNA) where: Base-Base interactions energy: -144.064 where: short stacking energy: -84.585 Base-Backbone interact. energy: 0.228 local terms energy: -107.286940 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -19.639 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: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -283.702009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.702009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.702009 (E_RNA) where: Base-Base interactions energy: -180.978 where: short stacking energy: -85.028 Base-Backbone interact. energy: -0.291 local terms energy: -102.433056 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -14.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -138.201968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.201968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.201968 (E_RNA) where: Base-Base interactions energy: -58.668 where: short stacking energy: -45.578 Base-Backbone interact. energy: 0.128 local terms energy: -79.661121 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -1.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -129.750576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.750576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.750576 (E_RNA) where: Base-Base interactions energy: -64.524 where: short stacking energy: -42.968 Base-Backbone interact. energy: -0.558 local terms energy: -64.668757 where: bonds (distance) C4'-P energy: -10.346 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -7.579 tors. eta vs tors. theta energy: -4.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -446.793968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.793968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.793968 (E_RNA) where: Base-Base interactions energy: -300.133 where: short stacking energy: -142.580 Base-Backbone interact. energy: -0.283 local terms energy: -146.378213 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -450.194613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.194613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.194613 (E_RNA) where: Base-Base interactions energy: -311.254 where: short stacking energy: -130.099 Base-Backbone interact. energy: -0.405 local terms energy: -138.535662 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -34.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -405.158563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.158563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.158563 (E_RNA) where: Base-Base interactions energy: -274.565 where: short stacking energy: -125.502 Base-Backbone interact. energy: -0.071 local terms energy: -130.522703 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -40.535 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: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -389.095863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.095863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.095863 (E_RNA) where: Base-Base interactions energy: -267.883 where: short stacking energy: -113.252 Base-Backbone interact. energy: -0.111 local terms energy: -121.102076 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -18.811 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: 5, replica: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -387.848168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.848168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.848168 (E_RNA) where: Base-Base interactions energy: -263.509 where: short stacking energy: -111.252 Base-Backbone interact. energy: 0.471 local terms energy: -124.809762 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -28.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -339.592887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.592887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.592887 (E_RNA) where: Base-Base interactions energy: -225.422 where: short stacking energy: -100.888 Base-Backbone interact. energy: -0.035 local terms energy: -114.135914 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -25.923 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: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -275.288250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.288250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.288250 (E_RNA) where: Base-Base interactions energy: -162.774 where: short stacking energy: -101.279 Base-Backbone interact. energy: -0.788 local terms energy: -111.726073 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -19.014 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: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -289.166311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.166311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.166311 (E_RNA) where: Base-Base interactions energy: -187.175 where: short stacking energy: -84.846 Base-Backbone interact. energy: 1.147 local terms energy: -103.138203 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -15.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -138.033602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.033602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.033602 (E_RNA) where: Base-Base interactions energy: -53.782 where: short stacking energy: -52.081 Base-Backbone interact. energy: -0.241 local terms energy: -84.011118 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -6.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -121.684338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.684338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.684338 (E_RNA) where: Base-Base interactions energy: -39.608 where: short stacking energy: -39.217 Base-Backbone interact. energy: -0.341 local terms energy: -81.734627 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: 3.370 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: 42 Temperature: 0.900000 Total energy: -452.831699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.831699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.831699 (E_RNA) where: Base-Base interactions energy: -300.317 where: short stacking energy: -133.027 Base-Backbone interact. energy: -0.468 local terms energy: -152.046806 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -452.017043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.017043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.017043 (E_RNA) where: Base-Base interactions energy: -306.444 where: short stacking energy: -139.897 Base-Backbone interact. energy: 0.207 local terms energy: -145.780557 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -421.797865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.797865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.797865 (E_RNA) where: Base-Base interactions energy: -278.364 where: short stacking energy: -135.617 Base-Backbone interact. energy: -0.113 local terms energy: -143.320964 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -391.740689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.740689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.740689 (E_RNA) where: Base-Base interactions energy: -268.066 where: short stacking energy: -123.353 Base-Backbone interact. energy: 0.931 local terms energy: -124.605754 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -30.799 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: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -401.307777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.307777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.307777 (E_RNA) where: Base-Base interactions energy: -279.819 where: short stacking energy: -114.155 Base-Backbone interact. energy: -0.061 local terms energy: -121.427102 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -35.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -357.063681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.063681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.063681 (E_RNA) where: Base-Base interactions energy: -229.029 where: short stacking energy: -114.354 Base-Backbone interact. energy: -0.092 local terms energy: -127.942437 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -33.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -276.960980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.960980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.960980 (E_RNA) where: Base-Base interactions energy: -171.234 where: short stacking energy: -73.233 Base-Backbone interact. energy: -0.491 local terms energy: -105.235336 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -5.709 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: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -224.650573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.650573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.650573 (E_RNA) where: Base-Base interactions energy: -122.824 where: short stacking energy: -69.756 Base-Backbone interact. energy: 0.032 local terms energy: -101.859135 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -5.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -136.229706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.229706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.229706 (E_RNA) where: Base-Base interactions energy: -41.442 where: short stacking energy: -33.098 Base-Backbone interact. energy: -0.249 local terms energy: -94.538289 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -4.864 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: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -135.709372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.709372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.709372 (E_RNA) where: Base-Base interactions energy: -55.071 where: short stacking energy: -30.686 Base-Backbone interact. energy: 0.065 local terms energy: -80.702731 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: 10.737 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: 43 Temperature: 0.900000 Total energy: -469.264927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.264927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.264927 (E_RNA) where: Base-Base interactions energy: -325.650 where: short stacking energy: -132.932 Base-Backbone interact. energy: -0.482 local terms energy: -143.133385 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -40.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -445.459350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.459350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.459350 (E_RNA) where: Base-Base interactions energy: -293.167 where: short stacking energy: -134.924 Base-Backbone interact. energy: -0.003 local terms energy: -152.289780 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -39.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -438.726745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.726745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.726745 (E_RNA) where: Base-Base interactions energy: -311.901 where: short stacking energy: -128.685 Base-Backbone interact. energy: 0.092 local terms energy: -126.917957 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -13.487 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: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -379.906069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.906069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.906069 (E_RNA) where: Base-Base interactions energy: -259.553 where: short stacking energy: -115.750 Base-Backbone interact. energy: -0.416 local terms energy: -119.937034 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -29.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -404.934007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.934007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.934007 (E_RNA) where: Base-Base interactions energy: -280.720 where: short stacking energy: -117.400 Base-Backbone interact. energy: -0.078 local terms energy: -124.135922 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -30.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -360.816379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.816379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.816379 (E_RNA) where: Base-Base interactions energy: -226.459 where: short stacking energy: -107.202 Base-Backbone interact. energy: 0.311 local terms energy: -134.667716 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -289.570998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.570998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.570998 (E_RNA) where: Base-Base interactions energy: -172.626 where: short stacking energy: -84.336 Base-Backbone interact. energy: -0.417 local terms energy: -116.528055 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -18.576 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: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -134.353185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.353185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.353185 (E_RNA) where: Base-Base interactions energy: -52.784 where: short stacking energy: -52.780 Base-Backbone interact. energy: 1.619 local terms energy: -83.188259 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -8.109 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: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -212.032546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.032546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.032546 (E_RNA) where: Base-Base interactions energy: -111.445 where: short stacking energy: -57.248 Base-Backbone interact. energy: -0.506 local terms energy: -100.081540 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -0.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -167.353402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.353402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.353402 (E_RNA) where: Base-Base interactions energy: -78.820 where: short stacking energy: -47.785 Base-Backbone interact. energy: -0.253 local terms energy: -88.280234 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: 1.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -462.539864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.539864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.539864 (E_RNA) where: Base-Base interactions energy: -308.063 where: short stacking energy: -137.509 Base-Backbone interact. energy: -0.647 local terms energy: -153.830417 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -38.781 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: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -445.290823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.290823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.290823 (E_RNA) where: Base-Base interactions energy: -302.406 where: short stacking energy: -136.468 Base-Backbone interact. energy: -1.108 local terms energy: -141.777247 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -36.893 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: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -410.439375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.439375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.439375 (E_RNA) where: Base-Base interactions energy: -281.553 where: short stacking energy: -123.052 Base-Backbone interact. energy: -0.313 local terms energy: -128.572950 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -18.857 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: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -410.661868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.661868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.661868 (E_RNA) where: Base-Base interactions energy: -281.249 where: short stacking energy: -113.577 Base-Backbone interact. energy: -1.592 local terms energy: -127.821432 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -33.239 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: 44 Temperature: 1.100000 Total energy: -357.806179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.806179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.806179 (E_RNA) where: Base-Base interactions energy: -238.127 where: short stacking energy: -114.373 Base-Backbone interact. energy: 0.046 local terms energy: -119.724490 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -27.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -389.075882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.075882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.075882 (E_RNA) where: Base-Base interactions energy: -263.557 where: short stacking energy: -113.467 Base-Backbone interact. energy: -0.136 local terms energy: -125.383013 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -30.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -284.108271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.108271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.108271 (E_RNA) where: Base-Base interactions energy: -178.082 where: short stacking energy: -92.596 Base-Backbone interact. energy: -0.286 local terms energy: -105.740223 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -13.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -156.585297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.585297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.585297 (E_RNA) where: Base-Base interactions energy: -59.601 where: short stacking energy: -54.366 Base-Backbone interact. energy: 3.062 local terms energy: -100.046751 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -10.721 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: 9, replica: 3 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -223.053149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.053149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.053149 (E_RNA) where: Base-Base interactions energy: -142.048 where: short stacking energy: -58.932 Base-Backbone interact. energy: 0.125 local terms energy: -81.129715 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -12.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -142.510760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.510760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.510760 (E_RNA) where: Base-Base interactions energy: -69.751 where: short stacking energy: -49.809 Base-Backbone interact. energy: -0.284 local terms energy: -72.475820 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -0.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -458.238032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.238032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.238032 (E_RNA) where: Base-Base interactions energy: -310.255 where: short stacking energy: -118.988 Base-Backbone interact. energy: -0.725 local terms energy: -147.258272 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -40.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -443.781901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.781901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.781901 (E_RNA) where: Base-Base interactions energy: -305.032 where: short stacking energy: -141.253 Base-Backbone interact. energy: -0.005 local terms energy: -138.744621 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -412.113470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.113470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.113470 (E_RNA) where: Base-Base interactions energy: -284.856 where: short stacking energy: -113.058 Base-Backbone interact. energy: -0.600 local terms energy: -126.657505 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -28.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -423.812904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.812904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.812904 (E_RNA) where: Base-Base interactions energy: -274.423 where: short stacking energy: -120.944 Base-Backbone interact. energy: 0.280 local terms energy: -149.669905 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -42.667 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: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -354.828027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.828027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.828027 (E_RNA) where: Base-Base interactions energy: -228.211 where: short stacking energy: -112.053 Base-Backbone interact. energy: -0.132 local terms energy: -126.485668 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -34.323 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: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -374.076954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.076954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.076954 (E_RNA) where: Base-Base interactions energy: -252.557 where: short stacking energy: -110.585 Base-Backbone interact. energy: -0.601 local terms energy: -120.918809 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -31.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -281.464046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.464046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.464046 (E_RNA) where: Base-Base interactions energy: -162.969 where: short stacking energy: -83.794 Base-Backbone interact. energy: 1.751 local terms energy: -120.246653 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -16.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -223.763624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.763624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.763624 (E_RNA) where: Base-Base interactions energy: -116.432 where: short stacking energy: -60.150 Base-Backbone interact. energy: -0.169 local terms energy: -107.162039 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -10.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -158.286727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.286727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.286727 (E_RNA) where: Base-Base interactions energy: -79.282 where: short stacking energy: -55.020 Base-Backbone interact. energy: -0.393 local terms energy: -78.612274 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -4.771 tors. eta vs tors. theta energy: -7.704 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: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -135.631321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.631321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.631321 (E_RNA) where: Base-Base interactions energy: -44.146 where: short stacking energy: -43.993 Base-Backbone interact. energy: -0.238 local terms energy: -91.247323 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -10.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -459.372704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.372704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.372704 (E_RNA) where: Base-Base interactions energy: -326.497 where: short stacking energy: -133.083 Base-Backbone interact. energy: -0.551 local terms energy: -132.324904 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -34.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -454.346939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.346939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.346939 (E_RNA) where: Base-Base interactions energy: -301.316 where: short stacking energy: -143.299 Base-Backbone interact. energy: -0.124 local terms energy: -152.907574 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -420.324720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.324720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.324720 (E_RNA) where: Base-Base interactions energy: -275.997 where: short stacking energy: -120.178 Base-Backbone interact. energy: -0.016 local terms energy: -144.310862 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -20.958 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: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -397.945197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.945197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.945197 (E_RNA) where: Base-Base interactions energy: -270.303 where: short stacking energy: -127.845 Base-Backbone interact. energy: -0.253 local terms energy: -127.389272 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -29.765 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: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -372.065400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.065400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.065400 (E_RNA) where: Base-Base interactions energy: -244.796 where: short stacking energy: -106.047 Base-Backbone interact. energy: -0.113 local terms energy: -127.157184 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -28.558 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: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -340.977209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.977209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.977209 (E_RNA) where: Base-Base interactions energy: -221.033 where: short stacking energy: -97.906 Base-Backbone interact. energy: -0.205 local terms energy: -119.738878 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -29.829 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: 7, replica: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -308.026692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.026692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.026692 (E_RNA) where: Base-Base interactions energy: -192.602 where: short stacking energy: -98.344 Base-Backbone interact. energy: -1.083 local terms energy: -114.341803 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -22.704 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: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -218.623154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.623154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.623154 (E_RNA) where: Base-Base interactions energy: -125.223 where: short stacking energy: -48.031 Base-Backbone interact. energy: -0.105 local terms energy: -93.294619 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -5.573 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: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -132.832010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.832010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.832010 (E_RNA) where: Base-Base interactions energy: -45.917 where: short stacking energy: -33.415 Base-Backbone interact. energy: -0.858 local terms energy: -86.056730 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: 4.065 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: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -135.922185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.922185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.922185 (E_RNA) where: Base-Base interactions energy: -59.967 where: short stacking energy: -59.891 Base-Backbone interact. energy: 1.254 local terms energy: -77.209292 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -13.824 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: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -459.479427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.479427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.479427 (E_RNA) where: Base-Base interactions energy: -314.346 where: short stacking energy: -136.001 Base-Backbone interact. energy: 0.453 local terms energy: -145.586418 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -38.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -435.359074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.359074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.359074 (E_RNA) where: Base-Base interactions energy: -285.410 where: short stacking energy: -135.263 Base-Backbone interact. energy: -0.323 local terms energy: -149.625839 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -41.273 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: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -431.088633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.088633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.088633 (E_RNA) where: Base-Base interactions energy: -295.479 where: short stacking energy: -134.563 Base-Backbone interact. energy: -1.055 local terms energy: -134.553996 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -388.410680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.410680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.410680 (E_RNA) where: Base-Base interactions energy: -259.696 where: short stacking energy: -110.455 Base-Backbone interact. energy: -0.693 local terms energy: -128.021349 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -33.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -385.843020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.843020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.843020 (E_RNA) where: Base-Base interactions energy: -258.436 where: short stacking energy: -121.485 Base-Backbone interact. energy: -0.469 local terms energy: -126.937455 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -29.220 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: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -349.322292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.322292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.322292 (E_RNA) where: Base-Base interactions energy: -227.704 where: short stacking energy: -105.224 Base-Backbone interact. energy: -0.390 local terms energy: -121.228171 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -26.055 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: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -288.398378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.398378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.398378 (E_RNA) where: Base-Base interactions energy: -188.218 where: short stacking energy: -85.429 Base-Backbone interact. energy: -0.529 local terms energy: -99.651592 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -18.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -249.280833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.280833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.280833 (E_RNA) where: Base-Base interactions energy: -130.388 where: short stacking energy: -73.116 Base-Backbone interact. energy: -0.419 local terms energy: -118.473962 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -23.352 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: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -135.611669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.611669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.611669 (E_RNA) where: Base-Base interactions energy: -59.524 where: short stacking energy: -55.138 Base-Backbone interact. energy: 2.566 local terms energy: -78.654166 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -4.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -136.537284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.537284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.537284 (E_RNA) where: Base-Base interactions energy: -48.436 where: short stacking energy: -43.240 Base-Backbone interact. energy: -0.195 local terms energy: -87.905772 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -17.016 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: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -458.615068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.615068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.615068 (E_RNA) where: Base-Base interactions energy: -312.463 where: short stacking energy: -140.731 Base-Backbone interact. energy: 0.577 local terms energy: -146.729282 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -38.282 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: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -430.340794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.340794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.340794 (E_RNA) where: Base-Base interactions energy: -286.884 where: short stacking energy: -128.014 Base-Backbone interact. energy: -0.547 local terms energy: -142.910128 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -429.829518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.829518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.829518 (E_RNA) where: Base-Base interactions energy: -288.479 where: short stacking energy: -140.616 Base-Backbone interact. energy: -0.022 local terms energy: -141.328093 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -43.594 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: 48 Temperature: 1.050000 Total energy: -422.855194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.855194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.855194 (E_RNA) where: Base-Base interactions energy: -280.162 where: short stacking energy: -134.622 Base-Backbone interact. energy: -0.956 local terms energy: -141.737259 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -396.690082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.690082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.690082 (E_RNA) where: Base-Base interactions energy: -278.622 where: short stacking energy: -131.111 Base-Backbone interact. energy: -0.140 local terms energy: -117.927594 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -31.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -370.049918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.049918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.049918 (E_RNA) where: Base-Base interactions energy: -245.174 where: short stacking energy: -125.550 Base-Backbone interact. energy: -1.105 local terms energy: -123.771352 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -31.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -288.937723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.937723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.937723 (E_RNA) where: Base-Base interactions energy: -180.301 where: short stacking energy: -75.511 Base-Backbone interact. energy: -0.663 local terms energy: -107.973907 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -16.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -229.216411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.216411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.216411 (E_RNA) where: Base-Base interactions energy: -123.302 where: short stacking energy: -64.593 Base-Backbone interact. energy: -0.404 local terms energy: -105.510306 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -18.201 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: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -148.706994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.706994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.706994 (E_RNA) where: Base-Base interactions energy: -55.592 where: short stacking energy: -45.487 Base-Backbone interact. energy: 1.738 local terms energy: -94.852976 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -7.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -129.297262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.297262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.297262 (E_RNA) where: Base-Base interactions energy: -44.152 where: short stacking energy: -44.060 Base-Backbone interact. energy: -0.408 local terms energy: -84.737133 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -6.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -458.803305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.803305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.803305 (E_RNA) where: Base-Base interactions energy: -313.689 where: short stacking energy: -136.217 Base-Backbone interact. energy: -0.502 local terms energy: -144.612037 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -35.026 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: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -422.419160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.419160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.419160 (E_RNA) where: Base-Base interactions energy: -275.942 where: short stacking energy: -123.537 Base-Backbone interact. energy: -0.051 local terms energy: -146.426651 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -34.002 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: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -423.762895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.762895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.762895 (E_RNA) where: Base-Base interactions energy: -280.156 where: short stacking energy: -126.001 Base-Backbone interact. energy: -0.299 local terms energy: -143.308585 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -432.526667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.526667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.526667 (E_RNA) where: Base-Base interactions energy: -290.802 where: short stacking energy: -132.482 Base-Backbone interact. energy: -0.309 local terms energy: -141.415844 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -34.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -389.344851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.344851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.344851 (E_RNA) where: Base-Base interactions energy: -264.026 where: short stacking energy: -113.049 Base-Backbone interact. energy: -0.522 local terms energy: -124.797363 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -31.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -295.356702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.356702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.356702 (E_RNA) where: Base-Base interactions energy: -184.084 where: short stacking energy: -91.343 Base-Backbone interact. energy: -0.161 local terms energy: -111.112042 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -19.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -376.993309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.993309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.993309 (E_RNA) where: Base-Base interactions energy: -238.959 where: short stacking energy: -116.803 Base-Backbone interact. energy: -0.095 local terms energy: -137.939236 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -35.993 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: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -226.216570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.216570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.216570 (E_RNA) where: Base-Base interactions energy: -124.192 where: short stacking energy: -67.649 Base-Backbone interact. energy: -0.372 local terms energy: -101.652154 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -12.573 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: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -144.423529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.423529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.423529 (E_RNA) where: Base-Base interactions energy: -60.145 where: short stacking energy: -48.907 Base-Backbone interact. energy: -0.916 local terms energy: -83.362607 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -6.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -129.673559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.673559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.673559 (E_RNA) where: Base-Base interactions energy: -42.980 where: short stacking energy: -32.807 Base-Backbone interact. energy: 0.578 local terms energy: -87.271938 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -4.172 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: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -452.667391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.667391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.667391 (E_RNA) where: Base-Base interactions energy: -314.207 where: short stacking energy: -135.593 Base-Backbone interact. energy: -0.659 local terms energy: -137.801058 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -38.168 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: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -422.467286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.467286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.467286 (E_RNA) where: Base-Base interactions energy: -275.593 where: short stacking energy: -121.363 Base-Backbone interact. energy: -0.324 local terms energy: -146.550683 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -38.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -435.891387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.891387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.891387 (E_RNA) where: Base-Base interactions energy: -298.899 where: short stacking energy: -132.783 Base-Backbone interact. energy: -0.023 local terms energy: -136.969986 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -35.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -399.584373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.584373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.584373 (E_RNA) where: Base-Base interactions energy: -271.995 where: short stacking energy: -114.190 Base-Backbone interact. energy: -0.262 local terms energy: -127.327390 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -30.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -379.371275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.371275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.371275 (E_RNA) where: Base-Base interactions energy: -264.017 where: short stacking energy: -117.991 Base-Backbone interact. energy: -0.737 local terms energy: -114.617452 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -30.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -295.300601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.300601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.300601 (E_RNA) where: Base-Base interactions energy: -175.528 where: short stacking energy: -85.084 Base-Backbone interact. energy: -0.226 local terms energy: -119.546122 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -21.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -342.737658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.737658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.737658 (E_RNA) where: Base-Base interactions energy: -232.851 where: short stacking energy: -116.002 Base-Backbone interact. energy: -0.259 local terms energy: -109.627488 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -32.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -223.507029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.507029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.507029 (E_RNA) where: Base-Base interactions energy: -129.899 where: short stacking energy: -73.693 Base-Backbone interact. energy: -0.166 local terms energy: -93.442227 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -15.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -132.874355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.874355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.874355 (E_RNA) where: Base-Base interactions energy: -48.323 where: short stacking energy: -30.618 Base-Backbone interact. energy: -0.986 local terms energy: -83.565726 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -3.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -144.055152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.055152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.055152 (E_RNA) where: Base-Base interactions energy: -65.630 where: short stacking energy: -33.662 Base-Backbone interact. energy: 0.315 local terms energy: -78.740454 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: 1.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -461.285202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.285202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.285202 (E_RNA) where: Base-Base interactions energy: -312.143 where: short stacking energy: -143.055 Base-Backbone interact. energy: -0.263 local terms energy: -148.879977 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -445.039734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.039734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.039734 (E_RNA) where: Base-Base interactions energy: -302.705 where: short stacking energy: -139.480 Base-Backbone interact. energy: -1.256 local terms energy: -141.077938 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -17.835 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: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -417.536688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.536688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.536688 (E_RNA) where: Base-Base interactions energy: -276.793 where: short stacking energy: -131.020 Base-Backbone interact. energy: 0.073 local terms energy: -140.816998 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -39.958 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: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -395.342557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.342557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.342557 (E_RNA) where: Base-Base interactions energy: -260.594 where: short stacking energy: -123.277 Base-Backbone interact. energy: -1.356 local terms energy: -133.393508 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -30.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -388.115594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.115594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.115594 (E_RNA) where: Base-Base interactions energy: -262.857 where: short stacking energy: -111.723 Base-Backbone interact. energy: 1.391 local terms energy: -126.649239 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -27.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -367.513483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.513483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.513483 (E_RNA) where: Base-Base interactions energy: -236.352 where: short stacking energy: -117.136 Base-Backbone interact. energy: -0.052 local terms energy: -131.109244 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -18.235 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: 7, replica: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -270.565991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.565991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.565991 (E_RNA) where: Base-Base interactions energy: -169.725 where: short stacking energy: -83.463 Base-Backbone interact. energy: -0.526 local terms energy: -100.315288 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -18.255 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: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -148.723500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.723500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.723500 (E_RNA) where: Base-Base interactions energy: -58.423 where: short stacking energy: -48.918 Base-Backbone interact. energy: 2.433 local terms energy: -92.733666 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -8.905 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: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -206.919048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.919048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.919048 (E_RNA) where: Base-Base interactions energy: -114.333 where: short stacking energy: -66.790 Base-Backbone interact. energy: -0.470 local terms energy: -92.116139 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -14.713 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: 10, replica: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -134.909688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.909688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.909688 (E_RNA) where: Base-Base interactions energy: -51.963 where: short stacking energy: -47.928 Base-Backbone interact. energy: -0.678 local terms energy: -82.268261 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -0.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -458.732553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.732553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.732553 (E_RNA) where: Base-Base interactions energy: -310.383 where: short stacking energy: -134.673 Base-Backbone interact. energy: -0.385 local terms energy: -147.964456 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -26.306 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: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -453.328692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.328692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.328692 (E_RNA) where: Base-Base interactions energy: -315.403 where: short stacking energy: -144.907 Base-Backbone interact. energy: -1.199 local terms energy: -136.727348 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -36.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -409.638552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.638552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.638552 (E_RNA) where: Base-Base interactions energy: -276.730 where: short stacking energy: -120.028 Base-Backbone interact. energy: -0.097 local terms energy: -132.811172 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -34.756 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: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -408.105174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.105174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.105174 (E_RNA) where: Base-Base interactions energy: -270.503 where: short stacking energy: -117.692 Base-Backbone interact. energy: -0.105 local terms energy: -137.497462 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -33.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -384.303696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.303696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.303696 (E_RNA) where: Base-Base interactions energy: -255.956 where: short stacking energy: -107.288 Base-Backbone interact. energy: 0.212 local terms energy: -128.559640 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -30.584 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: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -367.413839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.413839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.413839 (E_RNA) where: Base-Base interactions energy: -244.575 where: short stacking energy: -111.358 Base-Backbone interact. energy: 0.329 local terms energy: -123.167981 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -33.605 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: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -300.626047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.626047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.626047 (E_RNA) where: Base-Base interactions energy: -189.959 where: short stacking energy: -91.636 Base-Backbone interact. energy: 0.043 local terms energy: -110.709195 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -21.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -158.431424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.431424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.431424 (E_RNA) where: Base-Base interactions energy: -73.559 where: short stacking energy: -57.392 Base-Backbone interact. energy: -0.065 local terms energy: -84.807315 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -7.175 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: 52 Temperature: 1.300000 Total energy: -204.913783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.913783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.913783 (E_RNA) where: Base-Base interactions energy: -112.027 where: short stacking energy: -69.340 Base-Backbone interact. energy: -0.245 local terms energy: -92.641621 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -11.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -142.927620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.927620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.927620 (E_RNA) where: Base-Base interactions energy: -55.918 where: short stacking energy: -48.353 Base-Backbone interact. energy: -0.188 local terms energy: -86.821552 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -7.202 tors. eta vs tors. theta energy: -5.487 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: 1, replica: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -460.118943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.118943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.118943 (E_RNA) where: Base-Base interactions energy: -308.703 where: short stacking energy: -137.915 Base-Backbone interact. energy: -0.534 local terms energy: -150.882068 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -38.261 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: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -443.669426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.669426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.669426 (E_RNA) where: Base-Base interactions energy: -296.777 where: short stacking energy: -133.154 Base-Backbone interact. energy: 0.280 local terms energy: -147.172814 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -35.353 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: 53 Temperature: 1.000000 Total energy: -432.911373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.911373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.911373 (E_RNA) where: Base-Base interactions energy: -298.523 where: short stacking energy: -118.746 Base-Backbone interact. energy: -0.145 local terms energy: -134.243374 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -36.562 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: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -395.254878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.254878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.254878 (E_RNA) where: Base-Base interactions energy: -265.283 where: short stacking energy: -111.365 Base-Backbone interact. energy: -0.184 local terms energy: -129.787213 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -15.078 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: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -376.171769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.171769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.171769 (E_RNA) where: Base-Base interactions energy: -261.444 where: short stacking energy: -104.047 Base-Backbone interact. energy: -1.048 local terms energy: -113.679962 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -23.010 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: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -353.479540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.479540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.479540 (E_RNA) where: Base-Base interactions energy: -229.524 where: short stacking energy: -105.519 Base-Backbone interact. energy: -0.091 local terms energy: -123.865366 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -32.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -275.916473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.916473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.916473 (E_RNA) where: Base-Base interactions energy: -171.506 where: short stacking energy: -84.842 Base-Backbone interact. energy: -1.212 local terms energy: -103.198351 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -7.483 tors. eta vs tors. theta energy: -18.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -227.372881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.372881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.372881 (E_RNA) where: Base-Base interactions energy: -130.718 where: short stacking energy: -59.745 Base-Backbone interact. energy: 0.258 local terms energy: -96.912262 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -11.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -153.990113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.990113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.990113 (E_RNA) where: Base-Base interactions energy: -62.742 where: short stacking energy: -43.175 Base-Backbone interact. energy: -0.347 local terms energy: -90.901654 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: 1.541 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: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -131.617654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.617654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.617654 (E_RNA) where: Base-Base interactions energy: -53.363 where: short stacking energy: -37.519 Base-Backbone interact. energy: -0.836 local terms energy: -77.418473 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: 3.498 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: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -460.977802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.977802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.977802 (E_RNA) where: Base-Base interactions energy: -315.064 where: short stacking energy: -138.209 Base-Backbone interact. energy: -0.731 local terms energy: -145.182932 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -22.065 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: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -431.571700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.571700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.571700 (E_RNA) where: Base-Base interactions energy: -285.518 where: short stacking energy: -127.081 Base-Backbone interact. energy: 0.236 local terms energy: -146.290376 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -34.681 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: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -434.516027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.516027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.516027 (E_RNA) where: Base-Base interactions energy: -293.406 where: short stacking energy: -126.553 Base-Backbone interact. energy: -0.663 local terms energy: -140.447042 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -417.683084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.683084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.683084 (E_RNA) where: Base-Base interactions energy: -286.422 where: short stacking energy: -107.075 Base-Backbone interact. energy: -0.601 local terms energy: -130.660544 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -28.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -384.663616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.663616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.663616 (E_RNA) where: Base-Base interactions energy: -254.424 where: short stacking energy: -113.320 Base-Backbone interact. energy: 0.385 local terms energy: -130.625153 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -31.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -336.967242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.967242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.967242 (E_RNA) where: Base-Base interactions energy: -212.710 where: short stacking energy: -110.120 Base-Backbone interact. energy: -0.176 local terms energy: -124.081129 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -33.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -288.809281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.809281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.809281 (E_RNA) where: Base-Base interactions energy: -184.628 where: short stacking energy: -81.208 Base-Backbone interact. energy: -0.348 local terms energy: -103.832841 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -21.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -231.230474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.230474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.230474 (E_RNA) where: Base-Base interactions energy: -134.493 where: short stacking energy: -71.187 Base-Backbone interact. energy: -0.023 local terms energy: -96.714677 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -9.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -176.442530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.442530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.442530 (E_RNA) where: Base-Base interactions energy: -77.621 where: short stacking energy: -44.949 Base-Backbone interact. energy: -0.254 local terms energy: -98.568175 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -4.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -129.508565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.508565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.508565 (E_RNA) where: Base-Base interactions energy: -40.328 where: short stacking energy: -38.652 Base-Backbone interact. energy: 1.675 local terms energy: -90.855158 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -7.448 tors. eta vs tors. theta energy: -6.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -464.274069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.274069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.274069 (E_RNA) where: Base-Base interactions energy: -314.693 where: short stacking energy: -125.104 Base-Backbone interact. energy: 1.016 local terms energy: -150.596178 where: bonds (distance) C4'-P energy: -32.698 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -38.977 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: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -442.132113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.132113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.132113 (E_RNA) where: Base-Base interactions energy: -302.984 where: short stacking energy: -127.697 Base-Backbone interact. energy: -0.825 local terms energy: -138.323662 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -33.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -412.746088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.746088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.746088 (E_RNA) where: Base-Base interactions energy: -285.957 where: short stacking energy: -126.135 Base-Backbone interact. energy: -0.231 local terms energy: -126.558496 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -34.215 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: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -423.579194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.579194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.579194 (E_RNA) where: Base-Base interactions energy: -283.121 where: short stacking energy: -117.239 Base-Backbone interact. energy: -0.464 local terms energy: -139.994478 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -35.127 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: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -387.381086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.381086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.381086 (E_RNA) where: Base-Base interactions energy: -271.623 where: short stacking energy: -120.035 Base-Backbone interact. energy: -1.554 local terms energy: -114.203202 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -31.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -336.122704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.122704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.122704 (E_RNA) where: Base-Base interactions energy: -220.275 where: short stacking energy: -102.411 Base-Backbone interact. energy: -0.021 local terms energy: -115.827524 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -24.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -304.825880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.825880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.825880 (E_RNA) where: Base-Base interactions energy: -194.602 where: short stacking energy: -98.092 Base-Backbone interact. energy: -0.350 local terms energy: -109.874388 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -21.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -192.963346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.963346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.963346 (E_RNA) where: Base-Base interactions energy: -102.653 where: short stacking energy: -63.761 Base-Backbone interact. energy: -0.421 local terms energy: -89.888382 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -9.703 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: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -211.229470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.229470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.229470 (E_RNA) where: Base-Base interactions energy: -124.813 where: short stacking energy: -55.821 Base-Backbone interact. energy: 0.370 local terms energy: -86.786518 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -4.764 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: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -130.036081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.036081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.036081 (E_RNA) where: Base-Base interactions energy: -53.189 where: short stacking energy: -42.489 Base-Backbone interact. energy: -0.560 local terms energy: -76.287596 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -3.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -440.326342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.326342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.326342 (E_RNA) where: Base-Base interactions energy: -305.897 where: short stacking energy: -127.780 Base-Backbone interact. energy: -0.160 local terms energy: -134.269805 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -36.516 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: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -449.548850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.548850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.548850 (E_RNA) where: Base-Base interactions energy: -308.331 where: short stacking energy: -128.741 Base-Backbone interact. energy: 2.281 local terms energy: -143.499168 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -38.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -426.611332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.611332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.611332 (E_RNA) where: Base-Base interactions energy: -279.229 where: short stacking energy: -123.958 Base-Backbone interact. energy: -0.249 local terms energy: -147.132924 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -389.762462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.762462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.762462 (E_RNA) where: Base-Base interactions energy: -279.508 where: short stacking energy: -117.429 Base-Backbone interact. energy: 0.135 local terms energy: -110.389531 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -12.194 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: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -395.152743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.152743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.152743 (E_RNA) where: Base-Base interactions energy: -267.382 where: short stacking energy: -117.827 Base-Backbone interact. energy: -0.214 local terms energy: -127.556594 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -28.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -329.495134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.495134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.495134 (E_RNA) where: Base-Base interactions energy: -203.268 where: short stacking energy: -102.671 Base-Backbone interact. energy: -0.253 local terms energy: -125.973786 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -35.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -348.229888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.229888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.229888 (E_RNA) where: Base-Base interactions energy: -239.612 where: short stacking energy: -97.279 Base-Backbone interact. energy: -0.228 local terms energy: -108.389218 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -20.923 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: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -202.502893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.502893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.502893 (E_RNA) where: Base-Base interactions energy: -107.890 where: short stacking energy: -62.075 Base-Backbone interact. energy: 0.410 local terms energy: -95.022795 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -4.226 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: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -202.626664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.626664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.626664 (E_RNA) where: Base-Base interactions energy: -107.747 where: short stacking energy: -50.804 Base-Backbone interact. energy: 0.238 local terms energy: -95.117646 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -1.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -130.358766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.358766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.358766 (E_RNA) where: Base-Base interactions energy: -52.730 where: short stacking energy: -46.303 Base-Backbone interact. energy: 1.681 local terms energy: -79.310008 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -13.665 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: 2.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -434.595570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.595570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.595570 (E_RNA) where: Base-Base interactions energy: -291.748 where: short stacking energy: -129.891 Base-Backbone interact. energy: -0.137 local terms energy: -142.710761 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -459.875676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.875676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.875676 (E_RNA) where: Base-Base interactions energy: -307.831 where: short stacking energy: -134.605 Base-Backbone interact. energy: -0.599 local terms energy: -151.445512 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -34.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -423.876267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.876267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.876267 (E_RNA) where: Base-Base interactions energy: -287.022 where: short stacking energy: -136.851 Base-Backbone interact. energy: -0.164 local terms energy: -136.691039 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -38.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -419.972510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.972510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.972510 (E_RNA) where: Base-Base interactions energy: -288.367 where: short stacking energy: -126.564 Base-Backbone interact. energy: -0.093 local terms energy: -131.513057 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -33.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -401.052728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.052728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.052728 (E_RNA) where: Base-Base interactions energy: -258.588 where: short stacking energy: -113.483 Base-Backbone interact. energy: -1.194 local terms energy: -141.270555 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -35.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -359.414525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.414525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.414525 (E_RNA) where: Base-Base interactions energy: -242.530 where: short stacking energy: -101.697 Base-Backbone interact. energy: -1.095 local terms energy: -115.790277 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -22.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -328.670893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.670893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.670893 (E_RNA) where: Base-Base interactions energy: -206.771 where: short stacking energy: -101.416 Base-Backbone interact. energy: -0.362 local terms energy: -121.538451 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -23.467 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: 57 Temperature: 1.250000 Total energy: -206.252194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.252194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.252194 (E_RNA) where: Base-Base interactions energy: -118.322 where: short stacking energy: -56.477 Base-Backbone interact. energy: 0.710 local terms energy: -88.640212 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -3.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -187.459496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.459496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.459496 (E_RNA) where: Base-Base interactions energy: -100.727 where: short stacking energy: -63.241 Base-Backbone interact. energy: -0.938 local terms energy: -85.795371 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -11.523 flat angles P-C4'-P energy: -15.426 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: 10, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -136.455840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.455840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.455840 (E_RNA) where: Base-Base interactions energy: -45.037 where: short stacking energy: -44.736 Base-Backbone interact. energy: -0.216 local terms energy: -91.202606 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -2.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -468.088310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.088310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.088310 (E_RNA) where: Base-Base interactions energy: -317.607 where: short stacking energy: -143.538 Base-Backbone interact. energy: -0.693 local terms energy: -149.787836 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -41.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -417.098852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.098852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.098852 (E_RNA) where: Base-Base interactions energy: -279.854 where: short stacking energy: -128.835 Base-Backbone interact. energy: 0.526 local terms energy: -137.770816 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -34.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -440.448501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.448501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.448501 (E_RNA) where: Base-Base interactions energy: -288.468 where: short stacking energy: -135.210 Base-Backbone interact. energy: -0.029 local terms energy: -151.951427 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -41.936 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: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -401.831165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.831165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.831165 (E_RNA) where: Base-Base interactions energy: -272.308 where: short stacking energy: -136.460 Base-Backbone interact. energy: -0.472 local terms energy: -129.051272 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -39.060 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: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -382.816435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.816435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.816435 (E_RNA) where: Base-Base interactions energy: -254.888 where: short stacking energy: -115.142 Base-Backbone interact. energy: -0.123 local terms energy: -127.805562 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -35.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -380.845487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.845487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.845487 (E_RNA) where: Base-Base interactions energy: -250.906 where: short stacking energy: -111.698 Base-Backbone interact. energy: -1.978 local terms energy: -127.961709 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -31.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -339.981845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.981845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.981845 (E_RNA) where: Base-Base interactions energy: -223.950 where: short stacking energy: -107.139 Base-Backbone interact. energy: -0.526 local terms energy: -115.506068 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -25.628 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: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -245.621866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.621866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.621866 (E_RNA) where: Base-Base interactions energy: -147.104 where: short stacking energy: -81.615 Base-Backbone interact. energy: 0.999 local terms energy: -99.516157 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -18.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -209.008055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.008055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.008055 (E_RNA) where: Base-Base interactions energy: -108.285 where: short stacking energy: -78.133 Base-Backbone interact. energy: -0.096 local terms energy: -100.626949 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -15.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -123.216307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.216307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.216307 (E_RNA) where: Base-Base interactions energy: -46.785 where: short stacking energy: -38.541 Base-Backbone interact. energy: -0.247 local terms energy: -76.184532 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -5.758 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: 59 Temperature: 0.900000 Total energy: -460.100216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.100216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.100216 (E_RNA) where: Base-Base interactions energy: -315.652 where: short stacking energy: -131.409 Base-Backbone interact. energy: -0.623 local terms energy: -143.825252 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -36.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -440.851611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.851611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.851611 (E_RNA) where: Base-Base interactions energy: -291.765 where: short stacking energy: -129.204 Base-Backbone interact. energy: 0.313 local terms energy: -149.400471 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -39.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -411.923712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.923712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.923712 (E_RNA) where: Base-Base interactions energy: -281.070 where: short stacking energy: -112.092 Base-Backbone interact. energy: -0.313 local terms energy: -130.540870 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -34.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -410.324619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.324619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.324619 (E_RNA) where: Base-Base interactions energy: -288.855 where: short stacking energy: -128.687 Base-Backbone interact. energy: -0.041 local terms energy: -121.428956 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -31.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -398.954902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.954902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.954902 (E_RNA) where: Base-Base interactions energy: -271.850 where: short stacking energy: -118.492 Base-Backbone interact. energy: -0.559 local terms energy: -126.546688 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -32.674 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: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -344.923339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.923339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.923339 (E_RNA) where: Base-Base interactions energy: -222.487 where: short stacking energy: -110.596 Base-Backbone interact. energy: 0.216 local terms energy: -122.653160 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -22.452 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: 59 Temperature: 1.200000 Total energy: -357.783400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.783400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.783400 (E_RNA) where: Base-Base interactions energy: -243.328 where: short stacking energy: -112.284 Base-Backbone interact. energy: -0.324 local terms energy: -114.131488 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -28.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -250.025352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.025352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.025352 (E_RNA) where: Base-Base interactions energy: -141.522 where: short stacking energy: -76.697 Base-Backbone interact. energy: -0.626 local terms energy: -107.877133 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -15.643 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: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -215.571413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.571413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.571413 (E_RNA) where: Base-Base interactions energy: -111.691 where: short stacking energy: -60.452 Base-Backbone interact. energy: -2.767 local terms energy: -101.113575 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -10.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -142.743296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.743296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.743296 (E_RNA) where: Base-Base interactions energy: -61.576 where: short stacking energy: -39.450 Base-Backbone interact. energy: -1.725 local terms energy: -79.442407 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -4.364 tors. eta vs tors. theta energy: 2.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -457.406414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.406414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.406414 (E_RNA) where: Base-Base interactions energy: -307.211 where: short stacking energy: -123.408 Base-Backbone interact. energy: -0.694 local terms energy: -149.501302 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -41.032 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: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -446.656681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.656681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.656681 (E_RNA) where: Base-Base interactions energy: -302.683 where: short stacking energy: -132.321 Base-Backbone interact. energy: -0.161 local terms energy: -143.812991 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -36.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -407.720268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.720268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.720268 (E_RNA) where: Base-Base interactions energy: -279.856 where: short stacking energy: -115.263 Base-Backbone interact. energy: -0.483 local terms energy: -127.381603 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -416.809936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.809936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.809936 (E_RNA) where: Base-Base interactions energy: -273.493 where: short stacking energy: -121.963 Base-Backbone interact. energy: 0.429 local terms energy: -143.746473 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -40.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -385.303852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.303852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.303852 (E_RNA) where: Base-Base interactions energy: -252.603 where: short stacking energy: -107.417 Base-Backbone interact. energy: -0.483 local terms energy: -132.217672 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -29.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -325.882354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.882354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.882354 (E_RNA) where: Base-Base interactions energy: -198.972 where: short stacking energy: -96.902 Base-Backbone interact. energy: -0.364 local terms energy: -126.545906 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -30.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -388.582666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.582666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.582666 (E_RNA) where: Base-Base interactions energy: -266.198 where: short stacking energy: -101.825 Base-Backbone interact. energy: -0.262 local terms energy: -122.122159 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -23.416 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: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -228.649895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.649895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.649895 (E_RNA) where: Base-Base interactions energy: -131.799 where: short stacking energy: -70.176 Base-Backbone interact. energy: -1.078 local terms energy: -95.772950 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -5.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -243.860988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.860988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.860988 (E_RNA) where: Base-Base interactions energy: -150.012 where: short stacking energy: -77.187 Base-Backbone interact. energy: -0.309 local terms energy: -93.540145 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -17.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -126.759797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.759797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.759797 (E_RNA) where: Base-Base interactions energy: -53.708 where: short stacking energy: -35.503 Base-Backbone interact. energy: -0.833 local terms energy: -72.219362 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -11.143 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -1.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -450.855999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.855999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.855999 (E_RNA) where: Base-Base interactions energy: -299.623 where: short stacking energy: -124.022 Base-Backbone interact. energy: -0.901 local terms energy: -150.331630 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -26.209 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: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -458.307092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.307092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.307092 (E_RNA) where: Base-Base interactions energy: -315.131 where: short stacking energy: -131.636 Base-Backbone interact. energy: 0.053 local terms energy: -143.229213 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -412.706617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.706617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.706617 (E_RNA) where: Base-Base interactions energy: -278.372 where: short stacking energy: -129.406 Base-Backbone interact. energy: -0.139 local terms energy: -134.195139 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -418.622052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.622052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.622052 (E_RNA) where: Base-Base interactions energy: -274.932 where: short stacking energy: -129.486 Base-Backbone interact. energy: -0.403 local terms energy: -143.286947 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -395.088676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.088676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.088676 (E_RNA) where: Base-Base interactions energy: -268.312 where: short stacking energy: -118.628 Base-Backbone interact. energy: 0.187 local terms energy: -126.964121 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -32.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -400.242542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.242542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.242542 (E_RNA) where: Base-Base interactions energy: -265.658 where: short stacking energy: -125.997 Base-Backbone interact. energy: -0.094 local terms energy: -134.489941 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -34.266 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: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -329.562391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.562391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.562391 (E_RNA) where: Base-Base interactions energy: -205.290 where: short stacking energy: -89.578 Base-Backbone interact. energy: 0.557 local terms energy: -124.829360 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -22.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -240.070284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.070284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.070284 (E_RNA) where: Base-Base interactions energy: -135.165 where: short stacking energy: -68.251 Base-Backbone interact. energy: -1.660 local terms energy: -103.245288 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -12.049 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: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -213.649031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.649031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.649031 (E_RNA) where: Base-Base interactions energy: -129.783 where: short stacking energy: -77.721 Base-Backbone interact. energy: 0.326 local terms energy: -84.192074 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -15.985 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: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -139.327367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.327367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.327367 (E_RNA) where: Base-Base interactions energy: -62.044 where: short stacking energy: -51.855 Base-Backbone interact. energy: -0.155 local terms energy: -77.128091 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -4.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -473.378738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.378738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.378738 (E_RNA) where: Base-Base interactions energy: -325.254 where: short stacking energy: -142.646 Base-Backbone interact. energy: -0.639 local terms energy: -147.485690 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -40.451 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: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -442.014064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.014064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.014064 (E_RNA) where: Base-Base interactions energy: -293.326 where: short stacking energy: -141.150 Base-Backbone interact. energy: -0.195 local terms energy: -148.492298 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -34.398 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: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -430.117473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.117473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.117473 (E_RNA) where: Base-Base interactions energy: -283.091 where: short stacking energy: -130.487 Base-Backbone interact. energy: -0.125 local terms energy: -146.902069 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -39.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -392.185744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.185744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.185744 (E_RNA) where: Base-Base interactions energy: -264.090 where: short stacking energy: -116.879 Base-Backbone interact. energy: -0.248 local terms energy: -127.848142 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -33.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -380.804519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.804519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.804519 (E_RNA) where: Base-Base interactions energy: -265.517 where: short stacking energy: -100.533 Base-Backbone interact. energy: 4.180 local terms energy: -119.466861 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -24.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -388.145871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.145871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.145871 (E_RNA) where: Base-Base interactions energy: -255.712 where: short stacking energy: -114.980 Base-Backbone interact. energy: -0.122 local terms energy: -132.312078 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -19.638 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: 7, replica: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -310.695349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.695349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.695349 (E_RNA) where: Base-Base interactions energy: -185.330 where: short stacking energy: -98.927 Base-Backbone interact. energy: -0.140 local terms energy: -125.225045 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -28.310 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: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -249.721007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.721007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.721007 (E_RNA) where: Base-Base interactions energy: -149.146 where: short stacking energy: -79.429 Base-Backbone interact. energy: 3.124 local terms energy: -103.699352 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -10.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -214.044024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.044024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.044024 (E_RNA) where: Base-Base interactions energy: -112.984 where: short stacking energy: -68.025 Base-Backbone interact. energy: -0.106 local terms energy: -100.953552 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -15.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -128.378355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.378355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.378355 (E_RNA) where: Base-Base interactions energy: -59.925 where: short stacking energy: -37.068 Base-Backbone interact. energy: -0.278 local terms energy: -68.175608 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: 2.958 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: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -472.780029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.780029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.780029 (E_RNA) where: Base-Base interactions energy: -328.332 where: short stacking energy: -148.884 Base-Backbone interact. energy: -0.541 local terms energy: -143.907439 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -39.964 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: 63 Temperature: 0.950000 Total energy: -447.336057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.336057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.336057 (E_RNA) where: Base-Base interactions energy: -297.943 where: short stacking energy: -129.736 Base-Backbone interact. energy: -0.396 local terms energy: -148.997434 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -32.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -419.724408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.724408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.724408 (E_RNA) where: Base-Base interactions energy: -278.997 where: short stacking energy: -116.578 Base-Backbone interact. energy: -0.149 local terms energy: -140.578916 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -406.221515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.221515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.221515 (E_RNA) where: Base-Base interactions energy: -276.961 where: short stacking energy: -118.734 Base-Backbone interact. energy: 0.803 local terms energy: -130.062963 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -17.060 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: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -388.184795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.184795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.184795 (E_RNA) where: Base-Base interactions energy: -257.407 where: short stacking energy: -120.870 Base-Backbone interact. energy: -0.072 local terms energy: -130.706648 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -34.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -317.892313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.892313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.892313 (E_RNA) where: Base-Base interactions energy: -197.125 where: short stacking energy: -97.201 Base-Backbone interact. energy: -0.928 local terms energy: -119.839964 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -27.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -372.903126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.903126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.903126 (E_RNA) where: Base-Base interactions energy: -252.294 where: short stacking energy: -105.095 Base-Backbone interact. energy: 0.123 local terms energy: -120.732469 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -32.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -225.772492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.772492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.772492 (E_RNA) where: Base-Base interactions energy: -133.571 where: short stacking energy: -82.864 Base-Backbone interact. energy: -0.572 local terms energy: -91.629690 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -15.855 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: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -208.336645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.336645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.336645 (E_RNA) where: Base-Base interactions energy: -123.108 where: short stacking energy: -65.083 Base-Backbone interact. energy: -0.268 local terms energy: -84.961041 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -12.004 flat angles P-C4'-P energy: -7.213 tors. eta vs tors. theta energy: -8.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -129.188187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.188187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.188187 (E_RNA) where: Base-Base interactions energy: -52.267 where: short stacking energy: -42.291 Base-Backbone interact. energy: -0.469 local terms energy: -76.452364 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -13.952 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: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -481.496336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.496336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.496336 (E_RNA) where: Base-Base interactions energy: -322.807 where: short stacking energy: -144.078 Base-Backbone interact. energy: -0.508 local terms energy: -158.180850 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -44.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -450.208867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.208867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.208867 (E_RNA) where: Base-Base interactions energy: -303.540 where: short stacking energy: -130.165 Base-Backbone interact. energy: -0.714 local terms energy: -145.955194 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -36.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -416.083118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.083118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.083118 (E_RNA) where: Base-Base interactions energy: -277.055 where: short stacking energy: -123.041 Base-Backbone interact. energy: -0.518 local terms energy: -138.510761 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -32.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -416.061092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.061092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.061092 (E_RNA) where: Base-Base interactions energy: -273.408 where: short stacking energy: -124.290 Base-Backbone interact. energy: -0.438 local terms energy: -142.215389 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -35.004 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: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -391.132769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.132769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.132769 (E_RNA) where: Base-Base interactions energy: -258.587 where: short stacking energy: -122.009 Base-Backbone interact. energy: -0.224 local terms energy: -132.321237 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -32.469 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: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -331.714173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.714173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.714173 (E_RNA) where: Base-Base interactions energy: -210.811 where: short stacking energy: -92.154 Base-Backbone interact. energy: -0.396 local terms energy: -120.507059 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -24.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -383.415445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.415445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.415445 (E_RNA) where: Base-Base interactions energy: -266.765 where: short stacking energy: -118.902 Base-Backbone interact. energy: -1.723 local terms energy: -114.927289 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -27.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -222.611691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.611691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.611691 (E_RNA) where: Base-Base interactions energy: -126.016 where: short stacking energy: -73.194 Base-Backbone interact. energy: -0.691 local terms energy: -95.904434 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -13.379 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: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -195.314480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.314480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.314480 (E_RNA) where: Base-Base interactions energy: -120.006 where: short stacking energy: -71.325 Base-Backbone interact. energy: -0.402 local terms energy: -74.906773 where: bonds (distance) C4'-P energy: -12.650 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -10.263 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: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -136.823992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.823992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.823992 (E_RNA) where: Base-Base interactions energy: -54.817 where: short stacking energy: -46.446 Base-Backbone interact. energy: 0.371 local terms energy: -82.378069 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -7.622 tors. eta vs tors. theta energy: -1.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -483.429121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.429121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.429121 (E_RNA) where: Base-Base interactions energy: -330.541 where: short stacking energy: -147.250 Base-Backbone interact. energy: -0.100 local terms energy: -152.788804 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -43.689 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: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -419.245692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.245692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.245692 (E_RNA) where: Base-Base interactions energy: -285.248 where: short stacking energy: -126.857 Base-Backbone interact. energy: -1.590 local terms energy: -132.408229 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -30.036 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: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -442.851421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.851421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.851421 (E_RNA) where: Base-Base interactions energy: -295.602 where: short stacking energy: -119.505 Base-Backbone interact. energy: -1.620 local terms energy: -145.629427 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -35.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -412.778837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.778837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.778837 (E_RNA) where: Base-Base interactions energy: -270.944 where: short stacking energy: -122.798 Base-Backbone interact. energy: 0.666 local terms energy: -142.500790 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -36.334 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: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -438.589236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.589236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.589236 (E_RNA) where: Base-Base interactions energy: -298.464 where: short stacking energy: -140.909 Base-Backbone interact. energy: 0.726 local terms energy: -140.850797 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -37.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -366.965787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.965787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.965787 (E_RNA) where: Base-Base interactions energy: -257.772 where: short stacking energy: -110.940 Base-Backbone interact. energy: 2.624 local terms energy: -111.817527 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -26.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -318.084294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.084294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.084294 (E_RNA) where: Base-Base interactions energy: -207.067 where: short stacking energy: -98.143 Base-Backbone interact. energy: -0.274 local terms energy: -110.742926 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -7.636 tors. eta vs tors. theta energy: -24.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -207.148689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.148689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.148689 (E_RNA) where: Base-Base interactions energy: -106.038 where: short stacking energy: -53.571 Base-Backbone interact. energy: -1.040 local terms energy: -100.070752 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -11.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -198.957039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.957039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.957039 (E_RNA) where: Base-Base interactions energy: -109.749 where: short stacking energy: -47.165 Base-Backbone interact. energy: 0.959 local terms energy: -90.167122 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -2.790 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: 65 Temperature: 1.350000 Total energy: -125.915885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.915885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.915885 (E_RNA) where: Base-Base interactions energy: -54.727 where: short stacking energy: -47.943 Base-Backbone interact. energy: 1.018 local terms energy: -72.206445 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -16.979 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: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -480.892575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.892575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.892575 (E_RNA) where: Base-Base interactions energy: -335.523 where: short stacking energy: -151.535 Base-Backbone interact. energy: -0.104 local terms energy: -145.265613 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -40.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -428.163060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.163060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.163060 (E_RNA) where: Base-Base interactions energy: -293.483 where: short stacking energy: -129.607 Base-Backbone interact. energy: -0.800 local terms energy: -133.880035 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -30.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -440.336275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.336275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.336275 (E_RNA) where: Base-Base interactions energy: -311.027 where: short stacking energy: -127.801 Base-Backbone interact. energy: -0.428 local terms energy: -128.881314 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -28.023 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: 66 Temperature: 1.050000 Total energy: -387.158939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.158939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.158939 (E_RNA) where: Base-Base interactions energy: -267.622 where: short stacking energy: -116.008 Base-Backbone interact. energy: -0.051 local terms energy: -119.486170 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -26.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -410.002108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.002108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.002108 (E_RNA) where: Base-Base interactions energy: -273.941 where: short stacking energy: -123.515 Base-Backbone interact. energy: 0.179 local terms energy: -136.240421 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -35.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -369.035023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.035023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.035023 (E_RNA) where: Base-Base interactions energy: -248.156 where: short stacking energy: -101.484 Base-Backbone interact. energy: 1.130 local terms energy: -122.008746 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -23.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -317.662977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.662977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.662977 (E_RNA) where: Base-Base interactions energy: -192.817 where: short stacking energy: -87.350 Base-Backbone interact. energy: -2.054 local terms energy: -122.792340 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -26.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -247.195376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.195376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.195376 (E_RNA) where: Base-Base interactions energy: -150.467 where: short stacking energy: -73.948 Base-Backbone interact. energy: 2.960 local terms energy: -99.688737 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -9.830 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: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -206.309860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.309860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.309860 (E_RNA) where: Base-Base interactions energy: -118.993 where: short stacking energy: -68.260 Base-Backbone interact. energy: -0.278 local terms energy: -87.038197 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -6.711 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: 66 Temperature: 1.350000 Total energy: -134.831792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.831792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.831792 (E_RNA) where: Base-Base interactions energy: -48.023 where: short stacking energy: -34.927 Base-Backbone interact. energy: -1.145 local terms energy: -85.663288 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -2.657 tors. eta vs tors. theta energy: -4.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -480.535625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.535625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.535625 (E_RNA) where: Base-Base interactions energy: -328.956 where: short stacking energy: -152.748 Base-Backbone interact. energy: -0.899 local terms energy: -150.680811 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -442.316065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.316065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.316065 (E_RNA) where: Base-Base interactions energy: -303.474 where: short stacking energy: -130.718 Base-Backbone interact. energy: -0.263 local terms energy: -138.578829 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -34.727 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: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -416.576261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.576261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.576261 (E_RNA) where: Base-Base interactions energy: -274.778 where: short stacking energy: -136.762 Base-Backbone interact. energy: -0.099 local terms energy: -141.699176 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -36.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -421.398106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.398106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.398106 (E_RNA) where: Base-Base interactions energy: -271.605 where: short stacking energy: -128.530 Base-Backbone interact. energy: 0.597 local terms energy: -150.390725 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -41.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -390.037288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.037288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.037288 (E_RNA) where: Base-Base interactions energy: -265.854 where: short stacking energy: -105.267 Base-Backbone interact. energy: -0.242 local terms energy: -123.941486 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -32.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -390.431413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.431413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.431413 (E_RNA) where: Base-Base interactions energy: -256.512 where: short stacking energy: -110.557 Base-Backbone interact. energy: -0.533 local terms energy: -133.385918 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -28.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -333.186933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.186933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.186933 (E_RNA) where: Base-Base interactions energy: -201.926 where: short stacking energy: -96.532 Base-Backbone interact. energy: -0.467 local terms energy: -130.794076 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -30.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -273.880997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.880997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.880997 (E_RNA) where: Base-Base interactions energy: -169.238 where: short stacking energy: -67.483 Base-Backbone interact. energy: -0.323 local terms energy: -104.320278 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -14.109 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: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -225.024447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.024447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.024447 (E_RNA) where: Base-Base interactions energy: -131.589 where: short stacking energy: -63.678 Base-Backbone interact. energy: -1.204 local terms energy: -92.231911 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -9.128 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: 67 Temperature: 1.350000 Total energy: -129.648781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.648781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.648781 (E_RNA) where: Base-Base interactions energy: -41.565 where: short stacking energy: -38.084 Base-Backbone interact. energy: -0.205 local terms energy: -87.878896 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -20.483 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: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -464.677147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.677147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.677147 (E_RNA) where: Base-Base interactions energy: -320.344 where: short stacking energy: -140.059 Base-Backbone interact. energy: -0.100 local terms energy: -144.233296 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -435.526175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.526175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.526175 (E_RNA) where: Base-Base interactions energy: -305.226 where: short stacking energy: -135.678 Base-Backbone interact. energy: 0.439 local terms energy: -130.739595 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -32.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -425.447033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.447033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.447033 (E_RNA) where: Base-Base interactions energy: -291.006 where: short stacking energy: -125.040 Base-Backbone interact. energy: -0.284 local terms energy: -134.157500 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -35.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -394.515509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.515509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.515509 (E_RNA) where: Base-Base interactions energy: -266.585 where: short stacking energy: -117.855 Base-Backbone interact. energy: -1.350 local terms energy: -126.581023 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -29.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -397.002025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.002025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.002025 (E_RNA) where: Base-Base interactions energy: -269.424 where: short stacking energy: -123.837 Base-Backbone interact. energy: -0.633 local terms energy: -126.945813 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -33.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -373.972059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.972059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.972059 (E_RNA) where: Base-Base interactions energy: -243.474 where: short stacking energy: -105.880 Base-Backbone interact. energy: -1.399 local terms energy: -129.098567 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -26.153 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: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -337.243426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.243426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.243426 (E_RNA) where: Base-Base interactions energy: -226.754 where: short stacking energy: -111.933 Base-Backbone interact. energy: 0.302 local terms energy: -110.791661 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -32.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -268.995382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.995382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.995382 (E_RNA) where: Base-Base interactions energy: -172.778 where: short stacking energy: -77.598 Base-Backbone interact. energy: -0.354 local terms energy: -95.863400 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -3.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -225.777028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.777028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.777028 (E_RNA) where: Base-Base interactions energy: -130.257 where: short stacking energy: -70.964 Base-Backbone interact. energy: -0.392 local terms energy: -95.127686 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -16.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -132.293041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.293041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.293041 (E_RNA) where: Base-Base interactions energy: -41.676 where: short stacking energy: -33.156 Base-Backbone interact. energy: -0.539 local terms energy: -90.078014 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: 1.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -471.029572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.029572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.029572 (E_RNA) where: Base-Base interactions energy: -325.622 where: short stacking energy: -138.965 Base-Backbone interact. energy: -1.527 local terms energy: -143.880567 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -39.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -442.125933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.125933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.125933 (E_RNA) where: Base-Base interactions energy: -306.063 where: short stacking energy: -129.182 Base-Backbone interact. energy: -0.285 local terms energy: -135.777953 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -33.145 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: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -433.900083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.900083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.900083 (E_RNA) where: Base-Base interactions energy: -297.519 where: short stacking energy: -131.833 Base-Backbone interact. energy: -0.121 local terms energy: -136.259645 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -397.503826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.503826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.503826 (E_RNA) where: Base-Base interactions energy: -263.026 where: short stacking energy: -117.857 Base-Backbone interact. energy: -0.753 local terms energy: -133.725100 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -36.654 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: 5, replica: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -391.346300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.346300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.346300 (E_RNA) where: Base-Base interactions energy: -265.131 where: short stacking energy: -113.710 Base-Backbone interact. energy: -0.074 local terms energy: -126.140715 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -31.484 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: 6, replica: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -329.437538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.437538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.437538 (E_RNA) where: Base-Base interactions energy: -199.698 where: short stacking energy: -103.276 Base-Backbone interact. energy: 1.126 local terms energy: -130.865685 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -28.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -375.549690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.549690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.549690 (E_RNA) where: Base-Base interactions energy: -240.884 where: short stacking energy: -111.197 Base-Backbone interact. energy: -0.147 local terms energy: -134.518650 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -31.239 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: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -245.342722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.342722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.342722 (E_RNA) where: Base-Base interactions energy: -154.365 where: short stacking energy: -68.755 Base-Backbone interact. energy: 0.299 local terms energy: -91.277360 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -8.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -231.573601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.573601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.573601 (E_RNA) where: Base-Base interactions energy: -141.264 where: short stacking energy: -67.924 Base-Backbone interact. energy: 2.216 local terms energy: -92.525369 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -19.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -121.772957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.772957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.772957 (E_RNA) where: Base-Base interactions energy: -29.001 where: short stacking energy: -25.709 Base-Backbone interact. energy: -1.322 local terms energy: -91.449743 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: 0.509 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: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -470.908841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.908841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.908841 (E_RNA) where: Base-Base interactions energy: -326.489 where: short stacking energy: -143.439 Base-Backbone interact. energy: -1.957 local terms energy: -142.462654 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -43.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -445.659182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.659182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.659182 (E_RNA) where: Base-Base interactions energy: -302.140 where: short stacking energy: -122.380 Base-Backbone interact. energy: -0.472 local terms energy: -143.047588 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -33.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -431.165094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.165094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.165094 (E_RNA) where: Base-Base interactions energy: -289.239 where: short stacking energy: -136.381 Base-Backbone interact. energy: -0.107 local terms energy: -141.819526 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -40.191 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: 70 Temperature: 1.050000 Total energy: -417.378627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.378627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.378627 (E_RNA) where: Base-Base interactions energy: -285.891 where: short stacking energy: -126.505 Base-Backbone interact. energy: -0.639 local terms energy: -130.848367 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -30.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -386.557950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.557950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.557950 (E_RNA) where: Base-Base interactions energy: -260.624 where: short stacking energy: -115.483 Base-Backbone interact. energy: -0.682 local terms energy: -125.251924 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -26.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -327.373022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.373022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.373022 (E_RNA) where: Base-Base interactions energy: -204.071 where: short stacking energy: -104.713 Base-Backbone interact. energy: 3.797 local terms energy: -127.098709 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -26.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -382.954673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.954673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.954673 (E_RNA) where: Base-Base interactions energy: -256.752 where: short stacking energy: -115.821 Base-Backbone interact. energy: 1.118 local terms energy: -127.320853 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -36.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -254.095632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.095632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.095632 (E_RNA) where: Base-Base interactions energy: -153.583 where: short stacking energy: -75.495 Base-Backbone interact. energy: -0.712 local terms energy: -99.800673 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -12.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -220.253312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.253312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.253312 (E_RNA) where: Base-Base interactions energy: -138.261 where: short stacking energy: -64.958 Base-Backbone interact. energy: -0.482 local terms energy: -81.510315 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -6.890 tors. eta vs tors. theta energy: -7.575 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: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -118.757454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.757454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.757454 (E_RNA) where: Base-Base interactions energy: -54.835 where: short stacking energy: -45.003 Base-Backbone interact. energy: 1.785 local terms energy: -65.707232 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -8.623 tors. eta vs tors. theta energy: 3.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -473.164813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.164813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.164813 (E_RNA) where: Base-Base interactions energy: -326.518 where: short stacking energy: -138.959 Base-Backbone interact. energy: -0.200 local terms energy: -146.447399 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -19.535 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: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -455.570877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.570877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.570877 (E_RNA) where: Base-Base interactions energy: -299.991 where: short stacking energy: -135.115 Base-Backbone interact. energy: -0.212 local terms energy: -155.367406 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -40.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -428.379538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.379538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.379538 (E_RNA) where: Base-Base interactions energy: -285.550 where: short stacking energy: -133.122 Base-Backbone interact. energy: -0.008 local terms energy: -142.821725 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -41.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -416.549496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.549496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.549496 (E_RNA) where: Base-Base interactions energy: -280.178 where: short stacking energy: -114.615 Base-Backbone interact. energy: 0.080 local terms energy: -136.450891 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -374.929385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.929385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.929385 (E_RNA) where: Base-Base interactions energy: -255.555 where: short stacking energy: -114.691 Base-Backbone interact. energy: 0.832 local terms energy: -120.206116 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -27.728 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: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -334.003495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.003495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.003495 (E_RNA) where: Base-Base interactions energy: -217.899 where: short stacking energy: -108.657 Base-Backbone interact. energy: 1.215 local terms energy: -117.318804 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -24.058 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: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -357.062753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.062753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.062753 (E_RNA) where: Base-Base interactions energy: -246.703 where: short stacking energy: -105.703 Base-Backbone interact. energy: 3.352 local terms energy: -113.712054 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -21.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -215.520154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.520154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.520154 (E_RNA) where: Base-Base interactions energy: -122.073 where: short stacking energy: -62.063 Base-Backbone interact. energy: -1.238 local terms energy: -92.209235 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -8.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -221.523396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.523396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.523396 (E_RNA) where: Base-Base interactions energy: -122.814 where: short stacking energy: -53.121 Base-Backbone interact. energy: 0.595 local terms energy: -99.303952 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -11.027 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: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -133.175915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.175915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.175915 (E_RNA) where: Base-Base interactions energy: -46.564 where: short stacking energy: -30.845 Base-Backbone interact. energy: -0.233 local terms energy: -86.379048 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: 2.835 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: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -475.010094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.010094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.010094 (E_RNA) where: Base-Base interactions energy: -332.651 where: short stacking energy: -149.375 Base-Backbone interact. energy: 0.212 local terms energy: -142.571179 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -42.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -445.951814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.951814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.951814 (E_RNA) where: Base-Base interactions energy: -302.874 where: short stacking energy: -134.671 Base-Backbone interact. energy: -0.688 local terms energy: -142.389615 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -35.905 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: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -417.229895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.229895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.229895 (E_RNA) where: Base-Base interactions energy: -271.985 where: short stacking energy: -129.614 Base-Backbone interact. energy: -0.009 local terms energy: -145.235758 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -410.078271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.078271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.078271 (E_RNA) where: Base-Base interactions energy: -279.171 where: short stacking energy: -110.941 Base-Backbone interact. energy: -0.223 local terms energy: -130.684625 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -21.086 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: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -391.446947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.446947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.446947 (E_RNA) where: Base-Base interactions energy: -255.468 where: short stacking energy: -111.311 Base-Backbone interact. energy: -0.038 local terms energy: -135.941064 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -31.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -338.102972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.102972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.102972 (E_RNA) where: Base-Base interactions energy: -211.404 where: short stacking energy: -102.379 Base-Backbone interact. energy: -0.055 local terms energy: -126.644364 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -26.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -354.526426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.526426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.526426 (E_RNA) where: Base-Base interactions energy: -248.794 where: short stacking energy: -104.440 Base-Backbone interact. energy: -0.612 local terms energy: -105.121096 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -20.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -227.912779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.912779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.912779 (E_RNA) where: Base-Base interactions energy: -142.333 where: short stacking energy: -68.608 Base-Backbone interact. energy: -0.022 local terms energy: -85.558406 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -11.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -260.022885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.022885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.022885 (E_RNA) where: Base-Base interactions energy: -162.785 where: short stacking energy: -76.650 Base-Backbone interact. energy: 0.667 local terms energy: -97.904972 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -11.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -137.748319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.748319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.748319 (E_RNA) where: Base-Base interactions energy: -63.434 where: short stacking energy: -49.630 Base-Backbone interact. energy: -0.533 local terms energy: -73.780721 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: -5.632 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: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -474.760730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.760730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.760730 (E_RNA) where: Base-Base interactions energy: -314.645 where: short stacking energy: -137.916 Base-Backbone interact. energy: -2.510 local terms energy: -157.605584 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -42.874 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: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -450.573721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.573721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.573721 (E_RNA) where: Base-Base interactions energy: -300.912 where: short stacking energy: -137.530 Base-Backbone interact. energy: -0.290 local terms energy: -149.371829 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -39.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -430.793559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.793559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.793559 (E_RNA) where: Base-Base interactions energy: -284.617 where: short stacking energy: -117.761 Base-Backbone interact. energy: 3.659 local terms energy: -149.835035 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -32.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -400.984396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.984396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.984396 (E_RNA) where: Base-Base interactions energy: -269.643 where: short stacking energy: -128.478 Base-Backbone interact. energy: -0.043 local terms energy: -131.297510 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -37.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -371.070841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.070841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.070841 (E_RNA) where: Base-Base interactions energy: -248.359 where: short stacking energy: -114.949 Base-Backbone interact. energy: 1.960 local terms energy: -124.672538 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -30.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -369.296055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.296055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.296055 (E_RNA) where: Base-Base interactions energy: -250.676 where: short stacking energy: -101.704 Base-Backbone interact. energy: 0.622 local terms energy: -119.242021 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -19.970 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: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -338.529979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.529979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.529979 (E_RNA) where: Base-Base interactions energy: -215.255 where: short stacking energy: -108.650 Base-Backbone interact. energy: -0.148 local terms energy: -123.126261 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -31.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -241.123592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.123592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.123592 (E_RNA) where: Base-Base interactions energy: -149.452 where: short stacking energy: -62.602 Base-Backbone interact. energy: -0.388 local terms energy: -91.283273 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -11.265 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: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -220.954554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.954554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.954554 (E_RNA) where: Base-Base interactions energy: -117.715 where: short stacking energy: -56.756 Base-Backbone interact. energy: -1.043 local terms energy: -102.197300 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -13.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -131.646729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.646729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.646729 (E_RNA) where: Base-Base interactions energy: -62.308 where: short stacking energy: -48.550 Base-Backbone interact. energy: -0.267 local terms energy: -69.072539 where: bonds (distance) C4'-P energy: -13.893 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -2.451 tors. eta vs tors. theta energy: -5.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -471.950142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.950142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.950142 (E_RNA) where: Base-Base interactions energy: -321.901 where: short stacking energy: -138.286 Base-Backbone interact. energy: -0.645 local terms energy: -149.404502 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -43.237 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: 74 Temperature: 0.950000 Total energy: -452.790859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.790859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.790859 (E_RNA) where: Base-Base interactions energy: -298.568 where: short stacking energy: -141.223 Base-Backbone interact. energy: -1.592 local terms energy: -152.630903 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -37.713 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: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -419.750773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.750773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.750773 (E_RNA) where: Base-Base interactions energy: -289.481 where: short stacking energy: -118.772 Base-Backbone interact. energy: 4.064 local terms energy: -134.333114 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -413.255004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.255004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.255004 (E_RNA) where: Base-Base interactions energy: -272.816 where: short stacking energy: -111.972 Base-Backbone interact. energy: -0.347 local terms energy: -140.092097 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -35.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -394.847793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.847793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.847793 (E_RNA) where: Base-Base interactions energy: -273.882 where: short stacking energy: -115.004 Base-Backbone interact. energy: -1.231 local terms energy: -119.734797 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -27.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -376.409703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.409703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.409703 (E_RNA) where: Base-Base interactions energy: -259.309 where: short stacking energy: -125.653 Base-Backbone interact. energy: -0.248 local terms energy: -116.852195 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -26.320 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: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -309.987521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.987521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.987521 (E_RNA) where: Base-Base interactions energy: -202.313 where: short stacking energy: -96.746 Base-Backbone interact. energy: -0.411 local terms energy: -107.263484 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -20.356 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: 74 Temperature: 1.250000 Total energy: -220.216286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.216286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.216286 (E_RNA) where: Base-Base interactions energy: -125.431 where: short stacking energy: -74.603 Base-Backbone interact. energy: 0.804 local terms energy: -95.589495 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -12.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -210.403623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.403623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.403623 (E_RNA) where: Base-Base interactions energy: -123.988 where: short stacking energy: -69.287 Base-Backbone interact. energy: -0.322 local terms energy: -86.093540 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -7.425 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: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -135.212324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.212324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.212324 (E_RNA) where: Base-Base interactions energy: -52.371 where: short stacking energy: -51.439 Base-Backbone interact. energy: 2.084 local terms energy: -84.925451 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -4.002 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: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -469.398424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.398424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.398424 (E_RNA) where: Base-Base interactions energy: -319.644 where: short stacking energy: -131.944 Base-Backbone interact. energy: -0.180 local terms energy: -149.573801 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -40.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -454.382763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.382763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.382763 (E_RNA) where: Base-Base interactions energy: -313.771 where: short stacking energy: -146.189 Base-Backbone interact. energy: -3.083 local terms energy: -137.528880 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -39.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -405.839791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.839791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.839791 (E_RNA) where: Base-Base interactions energy: -283.489 where: short stacking energy: -126.649 Base-Backbone interact. energy: -0.075 local terms energy: -122.275349 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -34.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -397.580866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.580866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.580866 (E_RNA) where: Base-Base interactions energy: -269.758 where: short stacking energy: -112.654 Base-Backbone interact. energy: -0.252 local terms energy: -127.570637 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -25.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -409.224402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.224402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.224402 (E_RNA) where: Base-Base interactions energy: -272.284 where: short stacking energy: -117.058 Base-Backbone interact. energy: -0.560 local terms energy: -136.380306 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -34.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -370.600913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.600913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.600913 (E_RNA) where: Base-Base interactions energy: -237.810 where: short stacking energy: -119.831 Base-Backbone interact. energy: -0.595 local terms energy: -132.195068 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -29.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -371.091935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.091935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.091935 (E_RNA) where: Base-Base interactions energy: -253.691 where: short stacking energy: -108.095 Base-Backbone interact. energy: -0.025 local terms energy: -117.376084 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -25.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -213.066839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.066839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.066839 (E_RNA) where: Base-Base interactions energy: -126.393 where: short stacking energy: -67.993 Base-Backbone interact. energy: -0.227 local terms energy: -86.446754 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -19.571 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: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -213.885175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.885175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.885175 (E_RNA) where: Base-Base interactions energy: -122.562 where: short stacking energy: -62.741 Base-Backbone interact. energy: 1.244 local terms energy: -92.566947 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -8.251 tors. eta vs tors. theta energy: -8.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -134.146391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.146391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.146391 (E_RNA) where: Base-Base interactions energy: -48.985 where: short stacking energy: -40.406 Base-Backbone interact. energy: -0.204 local terms energy: -84.957864 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -2.487 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: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -474.398749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.398749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.398749 (E_RNA) where: Base-Base interactions energy: -317.860 where: short stacking energy: -141.716 Base-Backbone interact. energy: -0.544 local terms energy: -155.994613 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -42.967 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: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -452.415010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.415010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.415010 (E_RNA) where: Base-Base interactions energy: -315.017 where: short stacking energy: -136.573 Base-Backbone interact. energy: -0.229 local terms energy: -137.168525 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -412.830080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.830080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.830080 (E_RNA) where: Base-Base interactions energy: -290.190 where: short stacking energy: -118.282 Base-Backbone interact. energy: 0.033 local terms energy: -122.672408 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -27.265 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: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -410.549928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.549928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.549928 (E_RNA) where: Base-Base interactions energy: -267.805 where: short stacking energy: -130.106 Base-Backbone interact. energy: -0.007 local terms energy: -142.738419 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -40.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -372.681317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.681317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.681317 (E_RNA) where: Base-Base interactions energy: -261.460 where: short stacking energy: -117.595 Base-Backbone interact. energy: -0.030 local terms energy: -111.191485 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -32.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -388.427338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.427338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.427338 (E_RNA) where: Base-Base interactions energy: -264.439 where: short stacking energy: -121.475 Base-Backbone interact. energy: -0.680 local terms energy: -123.308760 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -32.679 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: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -363.239469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.239469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.239469 (E_RNA) where: Base-Base interactions energy: -243.008 where: short stacking energy: -103.261 Base-Backbone interact. energy: 0.439 local terms energy: -120.670465 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -25.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -277.933418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.933418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.933418 (E_RNA) where: Base-Base interactions energy: -178.075 where: short stacking energy: -80.963 Base-Backbone interact. energy: -0.201 local terms energy: -99.657815 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -16.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -212.585019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.585019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.585019 (E_RNA) where: Base-Base interactions energy: -125.751 where: short stacking energy: -71.905 Base-Backbone interact. energy: -0.537 local terms energy: -86.297021 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -12.689 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -8.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -140.673901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.673901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.673901 (E_RNA) where: Base-Base interactions energy: -38.049 where: short stacking energy: -37.725 Base-Backbone interact. energy: -1.455 local terms energy: -101.169710 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -6.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -487.723797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.723797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.723797 (E_RNA) where: Base-Base interactions energy: -336.326 where: short stacking energy: -146.887 Base-Backbone interact. energy: -0.108 local terms energy: -151.290397 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -38.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -463.128776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.128776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.128776 (E_RNA) where: Base-Base interactions energy: -321.004 where: short stacking energy: -136.063 Base-Backbone interact. energy: -0.123 local terms energy: -142.001301 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -20.198 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: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -401.390145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.390145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.390145 (E_RNA) where: Base-Base interactions energy: -268.327 where: short stacking energy: -122.317 Base-Backbone interact. energy: -0.121 local terms energy: -132.942489 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -31.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -404.719215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.719215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.719215 (E_RNA) where: Base-Base interactions energy: -262.456 where: short stacking energy: -127.665 Base-Backbone interact. energy: -0.069 local terms energy: -142.193825 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -34.817 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: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -392.624778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.624778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.624778 (E_RNA) where: Base-Base interactions energy: -268.225 where: short stacking energy: -113.561 Base-Backbone interact. energy: -0.119 local terms energy: -124.280895 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -35.563 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: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -381.893669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.893669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.893669 (E_RNA) where: Base-Base interactions energy: -266.144 where: short stacking energy: -109.823 Base-Backbone interact. energy: -0.118 local terms energy: -115.631533 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -34.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -354.080607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.080607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.080607 (E_RNA) where: Base-Base interactions energy: -238.776 where: short stacking energy: -105.157 Base-Backbone interact. energy: -0.091 local terms energy: -115.213291 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -27.631 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: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -266.630311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.630311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.630311 (E_RNA) where: Base-Base interactions energy: -168.049 where: short stacking energy: -85.935 Base-Backbone interact. energy: -0.232 local terms energy: -98.350034 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -13.912 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: 77 Temperature: 1.300000 Total energy: -251.128818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.128818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.128818 (E_RNA) where: Base-Base interactions energy: -163.319 where: short stacking energy: -73.172 Base-Backbone interact. energy: -0.546 local terms energy: -87.262956 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -7.005 tors. eta vs tors. theta energy: -10.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -138.821311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.821311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.821311 (E_RNA) where: Base-Base interactions energy: -55.522 where: short stacking energy: -54.588 Base-Backbone interact. energy: -0.243 local terms energy: -83.056288 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -3.406 tors. eta vs tors. theta energy: -7.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -475.750798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.750798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.750798 (E_RNA) where: Base-Base interactions energy: -323.924 where: short stacking energy: -139.106 Base-Backbone interact. energy: -0.226 local terms energy: -151.600599 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -42.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -447.186585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.186585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.186585 (E_RNA) where: Base-Base interactions energy: -305.486 where: short stacking energy: -144.794 Base-Backbone interact. energy: -0.340 local terms energy: -141.359953 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -41.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -409.543379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.543379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.543379 (E_RNA) where: Base-Base interactions energy: -294.421 where: short stacking energy: -118.685 Base-Backbone interact. energy: -0.381 local terms energy: -114.741196 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -20.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -393.242395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.242395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.242395 (E_RNA) where: Base-Base interactions energy: -263.669 where: short stacking energy: -122.715 Base-Backbone interact. energy: -0.158 local terms energy: -129.414720 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -393.696365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.696365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.696365 (E_RNA) where: Base-Base interactions energy: -266.036 where: short stacking energy: -124.051 Base-Backbone interact. energy: -0.164 local terms energy: -127.495790 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -34.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -394.100916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.100916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.100916 (E_RNA) where: Base-Base interactions energy: -275.073 where: short stacking energy: -116.203 Base-Backbone interact. energy: 0.782 local terms energy: -119.810615 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -29.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -361.771980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.771980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.771980 (E_RNA) where: Base-Base interactions energy: -234.079 where: short stacking energy: -110.178 Base-Backbone interact. energy: -0.084 local terms energy: -127.608986 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -30.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -296.911282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.911282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.911282 (E_RNA) where: Base-Base interactions energy: -182.593 where: short stacking energy: -100.831 Base-Backbone interact. energy: -0.853 local terms energy: -113.465229 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -7.738 tors. eta vs tors. theta energy: -20.199 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: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -136.198021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.198021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.198021 (E_RNA) where: Base-Base interactions energy: -41.164 where: short stacking energy: -39.399 Base-Backbone interact. energy: 1.438 local terms energy: -96.472059 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -7.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -200.546618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.546618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.546618 (E_RNA) where: Base-Base interactions energy: -110.699 where: short stacking energy: -62.392 Base-Backbone interact. energy: -0.300 local terms energy: -89.548115 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -7.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -485.871105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.871105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.871105 (E_RNA) where: Base-Base interactions energy: -334.301 where: short stacking energy: -152.108 Base-Backbone interact. energy: -0.124 local terms energy: -151.445405 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -39.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -445.584361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.584361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.584361 (E_RNA) where: Base-Base interactions energy: -304.019 where: short stacking energy: -131.335 Base-Backbone interact. energy: -0.874 local terms energy: -140.691107 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -41.777 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: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -405.922702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.922702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.922702 (E_RNA) where: Base-Base interactions energy: -275.194 where: short stacking energy: -118.275 Base-Backbone interact. energy: 1.720 local terms energy: -132.448748 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -29.549 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: 79 Temperature: 1.050000 Total energy: -408.135492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.135492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.135492 (E_RNA) where: Base-Base interactions energy: -276.004 where: short stacking energy: -126.377 Base-Backbone interact. energy: -0.094 local terms energy: -132.037467 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -388.283651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.283651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.283651 (E_RNA) where: Base-Base interactions energy: -258.102 where: short stacking energy: -105.624 Base-Backbone interact. energy: -1.477 local terms energy: -128.704184 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -30.658 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: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -362.034863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.034863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.034863 (E_RNA) where: Base-Base interactions energy: -243.395 where: short stacking energy: -109.105 Base-Backbone interact. energy: -0.466 local terms energy: -118.173728 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -35.750 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: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -351.884611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.884611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.884611 (E_RNA) where: Base-Base interactions energy: -246.262 where: short stacking energy: -109.850 Base-Backbone interact. energy: 0.993 local terms energy: -106.615013 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -28.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -284.682201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.682201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.682201 (E_RNA) where: Base-Base interactions energy: -175.485 where: short stacking energy: -94.278 Base-Backbone interact. energy: -0.703 local terms energy: -108.494154 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -22.240 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: 79 Temperature: 1.300000 Total energy: -182.816584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.816584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.816584 (E_RNA) where: Base-Base interactions energy: -98.679 where: short stacking energy: -65.070 Base-Backbone interact. energy: 0.261 local terms energy: -84.398328 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -8.957 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: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -198.361868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.361868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.361868 (E_RNA) where: Base-Base interactions energy: -110.654 where: short stacking energy: -56.100 Base-Backbone interact. energy: 2.352 local terms energy: -90.060300 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -5.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -470.622499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.622499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.622499 (E_RNA) where: Base-Base interactions energy: -322.289 where: short stacking energy: -138.350 Base-Backbone interact. energy: -0.671 local terms energy: -147.662533 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -42.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -444.082642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.082642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.082642 (E_RNA) where: Base-Base interactions energy: -297.102 where: short stacking energy: -131.179 Base-Backbone interact. energy: -0.053 local terms energy: -146.927541 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -39.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -418.739445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.739445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.739445 (E_RNA) where: Base-Base interactions energy: -284.579 where: short stacking energy: -128.442 Base-Backbone interact. energy: -0.233 local terms energy: -133.927373 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -40.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -399.605895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.605895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.605895 (E_RNA) where: Base-Base interactions energy: -276.389 where: short stacking energy: -121.423 Base-Backbone interact. energy: 0.429 local terms energy: -123.645694 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -30.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -405.925102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.925102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.925102 (E_RNA) where: Base-Base interactions energy: -265.906 where: short stacking energy: -119.020 Base-Backbone interact. energy: -0.074 local terms energy: -139.944932 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -35.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -370.519209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.519209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.519209 (E_RNA) where: Base-Base interactions energy: -259.638 where: short stacking energy: -118.071 Base-Backbone interact. energy: -0.445 local terms energy: -110.436455 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -24.227 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: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -361.294323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.294323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.294323 (E_RNA) where: Base-Base interactions energy: -235.012 where: short stacking energy: -106.649 Base-Backbone interact. energy: -0.723 local terms energy: -125.559486 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -26.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -292.992335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.992335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.992335 (E_RNA) where: Base-Base interactions energy: -168.761 where: short stacking energy: -93.985 Base-Backbone interact. energy: -0.718 local terms energy: -123.513761 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -25.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -215.833612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.833612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.833612 (E_RNA) where: Base-Base interactions energy: -133.331 where: short stacking energy: -65.537 Base-Backbone interact. energy: 0.927 local terms energy: -83.428915 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -6.204 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: 80 Temperature: 1.350000 Total energy: -154.860631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.860631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.860631 (E_RNA) where: Base-Base interactions energy: -60.510 where: short stacking energy: -39.918 Base-Backbone interact. energy: -0.712 local terms energy: -93.638835 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -4.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -471.215775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.215775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.215775 (E_RNA) where: Base-Base interactions energy: -330.345 where: short stacking energy: -138.868 Base-Backbone interact. energy: -0.165 local terms energy: -140.705525 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -36.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -458.447024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.447024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.447024 (E_RNA) where: Base-Base interactions energy: -303.639 where: short stacking energy: -151.652 Base-Backbone interact. energy: 0.295 local terms energy: -155.102880 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -23.055 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: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -415.968786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.968786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.968786 (E_RNA) where: Base-Base interactions energy: -277.418 where: short stacking energy: -127.664 Base-Backbone interact. energy: -0.269 local terms energy: -138.281656 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -33.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -428.511568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.511568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.511568 (E_RNA) where: Base-Base interactions energy: -294.955 where: short stacking energy: -130.174 Base-Backbone interact. energy: -0.333 local terms energy: -133.224037 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -18.257 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: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -393.611565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.611565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.611565 (E_RNA) where: Base-Base interactions energy: -262.548 where: short stacking energy: -113.132 Base-Backbone interact. energy: -0.154 local terms energy: -130.909384 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -29.768 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: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -386.895896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.895896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.895896 (E_RNA) where: Base-Base interactions energy: -255.824 where: short stacking energy: -120.776 Base-Backbone interact. energy: -0.056 local terms energy: -131.015155 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -21.367 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: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -348.712126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.712126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.712126 (E_RNA) where: Base-Base interactions energy: -243.237 where: short stacking energy: -111.734 Base-Backbone interact. energy: -0.395 local terms energy: -105.079585 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -5.010 tors. eta vs tors. theta energy: -27.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -247.037421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.037421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.037421 (E_RNA) where: Base-Base interactions energy: -140.624 where: short stacking energy: -78.456 Base-Backbone interact. energy: -0.285 local terms energy: -106.128976 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -20.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -292.312740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.312740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.312740 (E_RNA) where: Base-Base interactions energy: -192.731 where: short stacking energy: -94.744 Base-Backbone interact. energy: -0.264 local terms energy: -99.317304 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -21.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -167.438738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.438738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.438738 (E_RNA) where: Base-Base interactions energy: -78.356 where: short stacking energy: -43.625 Base-Backbone interact. energy: -0.322 local terms energy: -88.760490 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -0.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -474.311472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.311472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.311472 (E_RNA) where: Base-Base interactions energy: -324.794 where: short stacking energy: -139.838 Base-Backbone interact. energy: -0.127 local terms energy: -149.390300 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -436.883080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.883080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.883080 (E_RNA) where: Base-Base interactions energy: -300.148 where: short stacking energy: -137.351 Base-Backbone interact. energy: -0.642 local terms energy: -136.093391 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -35.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -441.211562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.211562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.211562 (E_RNA) where: Base-Base interactions energy: -308.739 where: short stacking energy: -131.556 Base-Backbone interact. energy: -0.112 local terms energy: -132.360531 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -31.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -427.270324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.270324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.270324 (E_RNA) where: Base-Base interactions energy: -292.617 where: short stacking energy: -130.271 Base-Backbone interact. energy: -0.009 local terms energy: -134.644312 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -32.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -402.623896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.623896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.623896 (E_RNA) where: Base-Base interactions energy: -276.795 where: short stacking energy: -132.065 Base-Backbone interact. energy: -0.171 local terms energy: -125.657844 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -34.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -364.495735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.495735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.495735 (E_RNA) where: Base-Base interactions energy: -244.938 where: short stacking energy: -101.683 Base-Backbone interact. energy: -0.892 local terms energy: -118.665484 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -20.287 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: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -249.803562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.803562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.803562 (E_RNA) where: Base-Base interactions energy: -149.119 where: short stacking energy: -89.818 Base-Backbone interact. energy: -0.767 local terms energy: -99.917273 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -17.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -359.500492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.500492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.500492 (E_RNA) where: Base-Base interactions energy: -238.340 where: short stacking energy: -104.432 Base-Backbone interact. energy: -0.236 local terms energy: -120.924449 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -28.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -257.124954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.124954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.124954 (E_RNA) where: Base-Base interactions energy: -160.377 where: short stacking energy: -78.924 Base-Backbone interact. energy: -0.325 local terms energy: -96.423333 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -14.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -166.060008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.060008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.060008 (E_RNA) where: Base-Base interactions energy: -79.171 where: short stacking energy: -47.616 Base-Backbone interact. energy: 1.238 local terms energy: -88.126910 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -1.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -477.525702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.525702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.525702 (E_RNA) where: Base-Base interactions energy: -329.433 where: short stacking energy: -144.545 Base-Backbone interact. energy: -0.311 local terms energy: -147.781692 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -40.093 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: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -449.518878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.518878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.518878 (E_RNA) where: Base-Base interactions energy: -310.956 where: short stacking energy: -144.391 Base-Backbone interact. energy: -0.250 local terms energy: -138.312670 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -41.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -430.691066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.691066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.691066 (E_RNA) where: Base-Base interactions energy: -291.087 where: short stacking energy: -122.121 Base-Backbone interact. energy: -0.941 local terms energy: -138.662699 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -413.806808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.806808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.806808 (E_RNA) where: Base-Base interactions energy: -282.368 where: short stacking energy: -130.995 Base-Backbone interact. energy: -0.600 local terms energy: -130.838365 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -19.397 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: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -380.651823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.651823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.651823 (E_RNA) where: Base-Base interactions energy: -247.580 where: short stacking energy: -113.353 Base-Backbone interact. energy: -0.777 local terms energy: -132.294898 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -28.501 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: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -364.069641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.069641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.069641 (E_RNA) where: Base-Base interactions energy: -252.503 where: short stacking energy: -111.152 Base-Backbone interact. energy: 0.078 local terms energy: -111.644268 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -29.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -246.045647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.045647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.045647 (E_RNA) where: Base-Base interactions energy: -147.793 where: short stacking energy: -79.889 Base-Backbone interact. energy: -0.454 local terms energy: -97.798617 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -10.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -343.784804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.784804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.784804 (E_RNA) where: Base-Base interactions energy: -231.403 where: short stacking energy: -100.003 Base-Backbone interact. energy: -0.431 local terms energy: -111.950673 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -23.049 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: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -267.038444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.038444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.038444 (E_RNA) where: Base-Base interactions energy: -161.970 where: short stacking energy: -76.491 Base-Backbone interact. energy: -0.130 local terms energy: -104.938742 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -24.613 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: 83 Temperature: 1.350000 Total energy: -186.779931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.779931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.779931 (E_RNA) where: Base-Base interactions energy: -95.591 where: short stacking energy: -53.647 Base-Backbone interact. energy: 0.532 local terms energy: -91.720596 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -5.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -474.478227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.478227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.478227 (E_RNA) where: Base-Base interactions energy: -325.094 where: short stacking energy: -138.383 Base-Backbone interact. energy: -0.214 local terms energy: -149.169642 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -448.368494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.368494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.368494 (E_RNA) where: Base-Base interactions energy: -302.356 where: short stacking energy: -128.585 Base-Backbone interact. energy: -0.419 local terms energy: -145.592702 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -434.460177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.460177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.460177 (E_RNA) where: Base-Base interactions energy: -301.199 where: short stacking energy: -127.927 Base-Backbone interact. energy: -0.408 local terms energy: -132.852592 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -17.088 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: 4, replica: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -410.411832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.411832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.411832 (E_RNA) where: Base-Base interactions energy: -286.597 where: short stacking energy: -121.464 Base-Backbone interact. energy: -0.754 local terms energy: -123.061356 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -35.627 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: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -393.472405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.472405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.472405 (E_RNA) where: Base-Base interactions energy: -272.543 where: short stacking energy: -124.566 Base-Backbone interact. energy: -0.466 local terms energy: -120.463077 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -34.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -377.286524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.286524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.286524 (E_RNA) where: Base-Base interactions energy: -249.672 where: short stacking energy: -107.464 Base-Backbone interact. energy: -0.917 local terms energy: -126.696954 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -16.425 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: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -351.667581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.667581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.667581 (E_RNA) where: Base-Base interactions energy: -230.986 where: short stacking energy: -103.401 Base-Backbone interact. energy: -2.220 local terms energy: -118.461305 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -239.572295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.572295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.572295 (E_RNA) where: Base-Base interactions energy: -133.152 where: short stacking energy: -83.961 Base-Backbone interact. energy: -1.630 local terms energy: -104.789625 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -20.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -132.395383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.395383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.395383 (E_RNA) where: Base-Base interactions energy: -44.289 where: short stacking energy: -43.761 Base-Backbone interact. energy: 0.689 local terms energy: -88.794583 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: 0.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -225.462403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.462403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.462403 (E_RNA) where: Base-Base interactions energy: -129.286 where: short stacking energy: -70.587 Base-Backbone interact. energy: 0.244 local terms energy: -96.420803 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -15.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -475.827585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.827585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.827585 (E_RNA) where: Base-Base interactions energy: -327.295 where: short stacking energy: -132.599 Base-Backbone interact. energy: -0.876 local terms energy: -147.656866 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -39.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -461.715587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.715587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.715587 (E_RNA) where: Base-Base interactions energy: -320.481 where: short stacking energy: -140.508 Base-Backbone interact. energy: -0.078 local terms energy: -141.157030 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -40.793 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: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -425.228307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.228307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.228307 (E_RNA) where: Base-Base interactions energy: -291.656 where: short stacking energy: -133.026 Base-Backbone interact. energy: -0.040 local terms energy: -133.532829 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -36.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -422.249970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.249970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.249970 (E_RNA) where: Base-Base interactions energy: -284.518 where: short stacking energy: -131.303 Base-Backbone interact. energy: -1.354 local terms energy: -136.377967 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -34.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -398.268876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.268876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.268876 (E_RNA) where: Base-Base interactions energy: -262.544 where: short stacking energy: -126.523 Base-Backbone interact. energy: -0.204 local terms energy: -135.520920 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -29.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -357.628424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.628424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.628424 (E_RNA) where: Base-Base interactions energy: -234.883 where: short stacking energy: -110.115 Base-Backbone interact. energy: -0.425 local terms energy: -122.320259 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -25.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -374.269959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.269959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.269959 (E_RNA) where: Base-Base interactions energy: -257.275 where: short stacking energy: -101.172 Base-Backbone interact. energy: -0.174 local terms energy: -116.820111 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -34.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -164.531891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.531891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.531891 (E_RNA) where: Base-Base interactions energy: -64.288 where: short stacking energy: -62.488 Base-Backbone interact. energy: -0.253 local terms energy: -99.991257 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -14.151 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: 85 Temperature: 1.300000 Total energy: -218.771941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.771941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.771941 (E_RNA) where: Base-Base interactions energy: -125.768 where: short stacking energy: -69.926 Base-Backbone interact. energy: -0.155 local terms energy: -92.849560 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -12.127 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: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -243.093650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.093650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.093650 (E_RNA) where: Base-Base interactions energy: -141.383 where: short stacking energy: -70.909 Base-Backbone interact. energy: -0.359 local terms energy: -101.351495 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -14.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -469.990135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.990135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.990135 (E_RNA) where: Base-Base interactions energy: -319.783 where: short stacking energy: -146.647 Base-Backbone interact. energy: -0.521 local terms energy: -149.686932 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -43.089 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: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -465.666308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.666308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.666308 (E_RNA) where: Base-Base interactions energy: -311.604 where: short stacking energy: -135.941 Base-Backbone interact. energy: -0.116 local terms energy: -153.947012 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -45.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -438.359021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.359021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.359021 (E_RNA) where: Base-Base interactions energy: -289.936 where: short stacking energy: -134.286 Base-Backbone interact. energy: -0.906 local terms energy: -147.517114 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -42.417 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: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -409.598678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.598678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.598678 (E_RNA) where: Base-Base interactions energy: -273.841 where: short stacking energy: -120.989 Base-Backbone interact. energy: 0.574 local terms energy: -136.331588 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -32.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -380.576766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.576766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.576766 (E_RNA) where: Base-Base interactions energy: -257.782 where: short stacking energy: -99.574 Base-Backbone interact. energy: -1.212 local terms energy: -121.582074 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -27.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -355.343414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.343414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.343414 (E_RNA) where: Base-Base interactions energy: -244.569 where: short stacking energy: -103.626 Base-Backbone interact. energy: -0.450 local terms energy: -110.324333 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -22.286 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: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -353.545276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.545276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.545276 (E_RNA) where: Base-Base interactions energy: -240.333 where: short stacking energy: -116.210 Base-Backbone interact. energy: -0.349 local terms energy: -112.863342 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -33.643 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: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -136.632506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.632506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.632506 (E_RNA) where: Base-Base interactions energy: -48.370 where: short stacking energy: -39.877 Base-Backbone interact. energy: -0.830 local terms energy: -87.432508 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -3.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -235.541459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.541459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.541459 (E_RNA) where: Base-Base interactions energy: -138.726 where: short stacking energy: -77.965 Base-Backbone interact. energy: -1.991 local terms energy: -94.824485 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -11.909 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: 86 Temperature: 1.350000 Total energy: -214.588980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.588980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.588980 (E_RNA) where: Base-Base interactions energy: -128.107 where: short stacking energy: -70.504 Base-Backbone interact. energy: 0.675 local terms energy: -87.156685 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -6.725 tors. eta vs tors. theta energy: -15.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -463.345869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.345869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.345869 (E_RNA) where: Base-Base interactions energy: -315.892 where: short stacking energy: -139.848 Base-Backbone interact. energy: -0.406 local terms energy: -147.048382 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -41.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -466.119222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.119222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.119222 (E_RNA) where: Base-Base interactions energy: -317.286 where: short stacking energy: -142.542 Base-Backbone interact. energy: -0.742 local terms energy: -148.091141 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -41.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -438.424018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.424018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.424018 (E_RNA) where: Base-Base interactions energy: -296.443 where: short stacking energy: -148.989 Base-Backbone interact. energy: -0.165 local terms energy: -141.815934 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -42.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -420.298488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.298488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.298488 (E_RNA) where: Base-Base interactions energy: -282.832 where: short stacking energy: -120.733 Base-Backbone interact. energy: -0.347 local terms energy: -137.119866 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -34.840 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: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -391.320355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.320355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.320355 (E_RNA) where: Base-Base interactions energy: -264.198 where: short stacking energy: -124.635 Base-Backbone interact. energy: -0.258 local terms energy: -126.865085 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -26.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -394.696213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.696213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.696213 (E_RNA) where: Base-Base interactions energy: -272.354 where: short stacking energy: -121.556 Base-Backbone interact. energy: -0.084 local terms energy: -122.258201 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -28.851 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: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -335.764942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.764942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.764942 (E_RNA) where: Base-Base interactions energy: -218.536 where: short stacking energy: -96.341 Base-Backbone interact. energy: -1.578 local terms energy: -115.650964 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -22.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -237.719644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.719644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.719644 (E_RNA) where: Base-Base interactions energy: -138.239 where: short stacking energy: -64.903 Base-Backbone interact. energy: 0.508 local terms energy: -99.988961 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -14.269 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: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -146.596690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.596690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.596690 (E_RNA) where: Base-Base interactions energy: -55.784 where: short stacking energy: -50.279 Base-Backbone interact. energy: -0.175 local terms energy: -90.637700 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -17.621 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: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -195.908080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.908080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.908080 (E_RNA) where: Base-Base interactions energy: -106.915 where: short stacking energy: -50.849 Base-Backbone interact. energy: -0.232 local terms energy: -88.760906 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -9.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -467.317058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.317058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.317058 (E_RNA) where: Base-Base interactions energy: -316.007 where: short stacking energy: -144.979 Base-Backbone interact. energy: -1.360 local terms energy: -149.949725 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -42.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -455.808910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.808910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.808910 (E_RNA) where: Base-Base interactions energy: -308.629 where: short stacking energy: -135.036 Base-Backbone interact. energy: -0.105 local terms energy: -147.074755 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -40.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -424.640566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.640566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.640566 (E_RNA) where: Base-Base interactions energy: -285.304 where: short stacking energy: -129.990 Base-Backbone interact. energy: -0.123 local terms energy: -139.213967 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -33.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -401.511815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.511815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.511815 (E_RNA) where: Base-Base interactions energy: -275.515 where: short stacking energy: -121.920 Base-Backbone interact. energy: -0.334 local terms energy: -125.663575 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -32.704 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: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -395.868224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.868224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.868224 (E_RNA) where: Base-Base interactions energy: -262.891 where: short stacking energy: -119.299 Base-Backbone interact. energy: -0.102 local terms energy: -132.875038 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -35.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -371.305916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.305916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.305916 (E_RNA) where: Base-Base interactions energy: -252.910 where: short stacking energy: -107.349 Base-Backbone interact. energy: -0.859 local terms energy: -117.536950 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -27.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -327.721290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.721290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.721290 (E_RNA) where: Base-Base interactions energy: -218.784 where: short stacking energy: -93.446 Base-Backbone interact. energy: 0.603 local terms energy: -109.539924 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -17.467 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: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -237.492304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.492304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.492304 (E_RNA) where: Base-Base interactions energy: -141.428 where: short stacking energy: -62.608 Base-Backbone interact. energy: -1.024 local terms energy: -95.040236 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -12.789 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: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -222.654395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.654395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.654395 (E_RNA) where: Base-Base interactions energy: -123.670 where: short stacking energy: -66.092 Base-Backbone interact. energy: -0.169 local terms energy: -98.815784 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -16.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -129.136142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.136142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.136142 (E_RNA) where: Base-Base interactions energy: -39.345 where: short stacking energy: -38.214 Base-Backbone interact. energy: -0.146 local terms energy: -89.645066 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -18.689 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: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -477.650361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.650361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.650361 (E_RNA) where: Base-Base interactions energy: -323.216 where: short stacking energy: -148.719 Base-Backbone interact. energy: -1.020 local terms energy: -153.413600 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -42.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -461.279912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.279912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.279912 (E_RNA) where: Base-Base interactions energy: -309.551 where: short stacking energy: -149.313 Base-Backbone interact. energy: 0.353 local terms energy: -152.081187 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -45.981 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: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -422.852516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.852516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.852516 (E_RNA) where: Base-Base interactions energy: -295.757 where: short stacking energy: -126.776 Base-Backbone interact. energy: -0.204 local terms energy: -126.891438 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -36.550 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: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -399.187195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.187195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.187195 (E_RNA) where: Base-Base interactions energy: -263.438 where: short stacking energy: -126.468 Base-Backbone interact. energy: 1.109 local terms energy: -136.858038 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -34.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -390.508676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.508676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.508676 (E_RNA) where: Base-Base interactions energy: -261.802 where: short stacking energy: -111.612 Base-Backbone interact. energy: -0.277 local terms energy: -128.429515 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -17.543 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: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -379.399080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.399080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.399080 (E_RNA) where: Base-Base interactions energy: -261.378 where: short stacking energy: -112.263 Base-Backbone interact. energy: -0.426 local terms energy: -117.594950 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -22.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -366.663657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.663657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.663657 (E_RNA) where: Base-Base interactions energy: -238.889 where: short stacking energy: -119.270 Base-Backbone interact. energy: -0.003 local terms energy: -127.772542 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -22.918 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: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -220.674871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.674871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.674871 (E_RNA) where: Base-Base interactions energy: -125.576 where: short stacking energy: -70.240 Base-Backbone interact. energy: -0.469 local terms energy: -94.629871 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -6.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -200.379012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.379012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.379012 (E_RNA) where: Base-Base interactions energy: -113.813 where: short stacking energy: -48.765 Base-Backbone interact. energy: -1.481 local terms energy: -85.084568 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -13.069 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: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -156.064860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.064860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.064860 (E_RNA) where: Base-Base interactions energy: -65.095 where: short stacking energy: -61.295 Base-Backbone interact. energy: -0.833 local terms energy: -90.137599 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -4.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -481.136646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.136646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.136646 (E_RNA) where: Base-Base interactions energy: -327.943 where: short stacking energy: -144.843 Base-Backbone interact. energy: -0.018 local terms energy: -153.175667 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -40.967 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: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -450.413430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.413430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.413430 (E_RNA) where: Base-Base interactions energy: -298.308 where: short stacking energy: -129.657 Base-Backbone interact. energy: -0.805 local terms energy: -151.299998 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -43.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -439.126729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.126729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.126729 (E_RNA) where: Base-Base interactions energy: -298.935 where: short stacking energy: -120.875 Base-Backbone interact. energy: -0.525 local terms energy: -139.666806 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -33.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -380.995737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.995737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.995737 (E_RNA) where: Base-Base interactions energy: -250.130 where: short stacking energy: -106.677 Base-Backbone interact. energy: -0.150 local terms energy: -130.715068 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -25.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -385.797890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.797890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.797890 (E_RNA) where: Base-Base interactions energy: -262.753 where: short stacking energy: -106.190 Base-Backbone interact. energy: -0.440 local terms energy: -122.604914 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -22.766 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: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -381.310996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.310996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.310996 (E_RNA) where: Base-Base interactions energy: -250.722 where: short stacking energy: -116.005 Base-Backbone interact. energy: -0.908 local terms energy: -129.681240 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -34.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -349.548012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.548012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.548012 (E_RNA) where: Base-Base interactions energy: -230.541 where: short stacking energy: -108.877 Base-Backbone interact. energy: 2.878 local terms energy: -121.885220 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -23.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -236.999688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.999688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.999688 (E_RNA) where: Base-Base interactions energy: -134.215 where: short stacking energy: -77.723 Base-Backbone interact. energy: -0.013 local terms energy: -102.771347 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -23.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -226.100953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.100953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.100953 (E_RNA) where: Base-Base interactions energy: -126.507 where: short stacking energy: -65.021 Base-Backbone interact. energy: -0.932 local terms energy: -98.661284 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -16.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -125.106721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.106721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.106721 (E_RNA) where: Base-Base interactions energy: -46.620 where: short stacking energy: -32.998 Base-Backbone interact. energy: -0.026 local terms energy: -78.461155 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: 3.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -479.276069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.276069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.276069 (E_RNA) where: Base-Base interactions energy: -328.362 where: short stacking energy: -143.807 Base-Backbone interact. energy: -0.150 local terms energy: -150.763466 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -39.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -442.944548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.944548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.944548 (E_RNA) where: Base-Base interactions energy: -295.773 where: short stacking energy: -133.842 Base-Backbone interact. energy: -1.119 local terms energy: -146.052502 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -41.175 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: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -433.852690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.852690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.852690 (E_RNA) where: Base-Base interactions energy: -295.081 where: short stacking energy: -133.438 Base-Backbone interact. energy: -0.100 local terms energy: -138.672082 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -19.259 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: 4, replica: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -397.898906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.898906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.898906 (E_RNA) where: Base-Base interactions energy: -266.664 where: short stacking energy: -116.822 Base-Backbone interact. energy: -0.453 local terms energy: -130.781283 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -24.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -382.719611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.719611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.719611 (E_RNA) where: Base-Base interactions energy: -261.018 where: short stacking energy: -112.821 Base-Backbone interact. energy: -0.251 local terms energy: -121.450149 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -35.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -362.771588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.771588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.771588 (E_RNA) where: Base-Base interactions energy: -241.335 where: short stacking energy: -106.272 Base-Backbone interact. energy: -0.275 local terms energy: -121.161644 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -24.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -339.678864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.678864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.678864 (E_RNA) where: Base-Base interactions energy: -226.392 where: short stacking energy: -94.456 Base-Backbone interact. energy: -0.368 local terms energy: -112.918654 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -19.364 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: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -230.039874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.039874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.039874 (E_RNA) where: Base-Base interactions energy: -138.547 where: short stacking energy: -71.006 Base-Backbone interact. energy: -0.260 local terms energy: -91.232577 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -6.483 tors. eta vs tors. theta energy: -15.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -220.888787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.888787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.888787 (E_RNA) where: Base-Base interactions energy: -123.745 where: short stacking energy: -71.339 Base-Backbone interact. energy: -0.467 local terms energy: -96.676615 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -14.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -127.715783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.715783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.715783 (E_RNA) where: Base-Base interactions energy: -43.495 where: short stacking energy: -41.196 Base-Backbone interact. energy: -1.356 local terms energy: -82.864937 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: 1.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -476.331270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.331270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.331270 (E_RNA) where: Base-Base interactions energy: -315.199 where: short stacking energy: -133.756 Base-Backbone interact. energy: -0.443 local terms energy: -160.689332 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -42.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -435.877326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.877326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.877326 (E_RNA) where: Base-Base interactions energy: -293.805 where: short stacking energy: -141.076 Base-Backbone interact. energy: 0.023 local terms energy: -142.095151 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -40.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -443.082554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.082554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.082554 (E_RNA) where: Base-Base interactions energy: -290.072 where: short stacking energy: -134.164 Base-Backbone interact. energy: -0.060 local terms energy: -152.949846 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -42.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -393.133655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.133655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.133655 (E_RNA) where: Base-Base interactions energy: -267.489 where: short stacking energy: -111.512 Base-Backbone interact. energy: -0.158 local terms energy: -125.486008 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -23.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -398.029771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.029771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.029771 (E_RNA) where: Base-Base interactions energy: -270.671 where: short stacking energy: -127.835 Base-Backbone interact. energy: -0.062 local terms energy: -127.296314 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -36.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -385.792390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.792390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.792390 (E_RNA) where: Base-Base interactions energy: -252.258 where: short stacking energy: -126.870 Base-Backbone interact. energy: -0.105 local terms energy: -133.428666 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -38.204 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: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -360.384216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.384216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.384216 (E_RNA) where: Base-Base interactions energy: -244.784 where: short stacking energy: -108.739 Base-Backbone interact. energy: 0.118 local terms energy: -115.718096 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -25.529 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: 92 Temperature: 1.250000 Total energy: -236.924225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.924225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.924225 (E_RNA) where: Base-Base interactions energy: -125.770 where: short stacking energy: -64.510 Base-Backbone interact. energy: -0.118 local terms energy: -111.036380 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -7.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -223.243743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.243743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.243743 (E_RNA) where: Base-Base interactions energy: -122.779 where: short stacking energy: -56.673 Base-Backbone interact. energy: -0.659 local terms energy: -99.805608 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -7.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -134.696102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.696102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.696102 (E_RNA) where: Base-Base interactions energy: -47.213 where: short stacking energy: -46.534 Base-Backbone interact. energy: 0.030 local terms energy: -87.512602 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -6.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -474.026612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.026612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.026612 (E_RNA) where: Base-Base interactions energy: -319.654 where: short stacking energy: -143.167 Base-Backbone interact. energy: -1.031 local terms energy: -153.341608 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -23.529 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: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -446.028901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.028901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.028901 (E_RNA) where: Base-Base interactions energy: -303.179 where: short stacking energy: -133.373 Base-Backbone interact. energy: -1.246 local terms energy: -141.604108 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -39.298 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: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -426.163005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.163005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.163005 (E_RNA) where: Base-Base interactions energy: -286.220 where: short stacking energy: -140.446 Base-Backbone interact. energy: -0.117 local terms energy: -139.825974 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -396.341750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.341750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.341750 (E_RNA) where: Base-Base interactions energy: -266.044 where: short stacking energy: -112.107 Base-Backbone interact. energy: -0.318 local terms energy: -129.979402 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -27.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -381.657024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.657024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.657024 (E_RNA) where: Base-Base interactions energy: -251.035 where: short stacking energy: -119.878 Base-Backbone interact. energy: -0.230 local terms energy: -130.391436 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -32.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -376.011776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.011776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.011776 (E_RNA) where: Base-Base interactions energy: -251.920 where: short stacking energy: -115.655 Base-Backbone interact. energy: 0.085 local terms energy: -124.177222 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -30.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -376.867404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.867404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.867404 (E_RNA) where: Base-Base interactions energy: -252.382 where: short stacking energy: -114.309 Base-Backbone interact. energy: -0.068 local terms energy: -124.416853 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -33.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -240.663434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.663434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.663434 (E_RNA) where: Base-Base interactions energy: -129.108 where: short stacking energy: -72.953 Base-Backbone interact. energy: -0.693 local terms energy: -110.862437 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -15.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -217.195508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.195508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.195508 (E_RNA) where: Base-Base interactions energy: -131.474 where: short stacking energy: -62.074 Base-Backbone interact. energy: 2.155 local terms energy: -87.876763 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -4.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -136.710520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.710520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.710520 (E_RNA) where: Base-Base interactions energy: -52.918 where: short stacking energy: -40.306 Base-Backbone interact. energy: 0.234 local terms energy: -84.026143 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: 1.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -452.730717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.730717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.730717 (E_RNA) where: Base-Base interactions energy: -301.790 where: short stacking energy: -144.190 Base-Backbone interact. energy: -0.054 local terms energy: -150.886411 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -44.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -461.919181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.919181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.919181 (E_RNA) where: Base-Base interactions energy: -311.958 where: short stacking energy: -135.910 Base-Backbone interact. energy: -1.553 local terms energy: -148.408369 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -43.110 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: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -419.376936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.376936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.376936 (E_RNA) where: Base-Base interactions energy: -288.655 where: short stacking energy: -137.628 Base-Backbone interact. energy: -0.094 local terms energy: -130.627738 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -36.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -424.425762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.425762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.425762 (E_RNA) where: Base-Base interactions energy: -288.047 where: short stacking energy: -136.430 Base-Backbone interact. energy: -0.194 local terms energy: -136.184873 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -34.837 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: 5, replica: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -403.705509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.705509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.705509 (E_RNA) where: Base-Base interactions energy: -270.178 where: short stacking energy: -132.035 Base-Backbone interact. energy: -0.227 local terms energy: -133.300631 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -354.156644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.156644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.156644 (E_RNA) where: Base-Base interactions energy: -233.780 where: short stacking energy: -99.314 Base-Backbone interact. energy: -0.183 local terms energy: -120.193416 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -24.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -359.841668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.841668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.841668 (E_RNA) where: Base-Base interactions energy: -251.450 where: short stacking energy: -123.079 Base-Backbone interact. energy: -0.441 local terms energy: -107.949967 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -28.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -220.427913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.427913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.427913 (E_RNA) where: Base-Base interactions energy: -125.650 where: short stacking energy: -69.129 Base-Backbone interact. energy: 0.555 local terms energy: -95.333194 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -19.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -220.893509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.893509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.893509 (E_RNA) where: Base-Base interactions energy: -124.413 where: short stacking energy: -61.288 Base-Backbone interact. energy: -0.020 local terms energy: -96.460782 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -4.406 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: 94 Temperature: 1.350000 Total energy: -140.854255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.854255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.854255 (E_RNA) where: Base-Base interactions energy: -58.600 where: short stacking energy: -58.399 Base-Backbone interact. energy: -0.120 local terms energy: -82.133628 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -8.396 tors. eta vs tors. theta energy: -5.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -458.972913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.972913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.972913 (E_RNA) where: Base-Base interactions energy: -303.872 where: short stacking energy: -146.054 Base-Backbone interact. energy: -0.139 local terms energy: -154.961363 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -45.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -461.291351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.291351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.291351 (E_RNA) where: Base-Base interactions energy: -317.420 where: short stacking energy: -137.292 Base-Backbone interact. energy: -1.927 local terms energy: -141.944515 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -417.949466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.949466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.949466 (E_RNA) where: Base-Base interactions energy: -272.920 where: short stacking energy: -131.231 Base-Backbone interact. energy: 0.158 local terms energy: -145.187817 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -408.668501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.668501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.668501 (E_RNA) where: Base-Base interactions energy: -277.430 where: short stacking energy: -121.428 Base-Backbone interact. energy: 2.469 local terms energy: -133.706604 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -37.126 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: 5, replica: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -383.056835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.056835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.056835 (E_RNA) where: Base-Base interactions energy: -261.510 where: short stacking energy: -118.582 Base-Backbone interact. energy: -0.316 local terms energy: -121.230595 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -31.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -367.950066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.950066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.950066 (E_RNA) where: Base-Base interactions energy: -250.472 where: short stacking energy: -104.509 Base-Backbone interact. energy: -0.154 local terms energy: -117.324055 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -33.536 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: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -344.096376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.096376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.096376 (E_RNA) where: Base-Base interactions energy: -225.001 where: short stacking energy: -103.145 Base-Backbone interact. energy: -0.355 local terms energy: -118.740679 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -23.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -259.188264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.188264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.188264 (E_RNA) where: Base-Base interactions energy: -159.300 where: short stacking energy: -89.310 Base-Backbone interact. energy: -0.278 local terms energy: -99.610398 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -14.812 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: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -196.203178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.203178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.203178 (E_RNA) where: Base-Base interactions energy: -119.546 where: short stacking energy: -74.561 Base-Backbone interact. energy: -0.512 local terms energy: -76.145718 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: -7.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -129.408334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.408334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.408334 (E_RNA) where: Base-Base interactions energy: -45.715 where: short stacking energy: -45.680 Base-Backbone interact. energy: -0.400 local terms energy: -83.293031 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -1.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -468.988059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.988059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.988059 (E_RNA) where: Base-Base interactions energy: -323.712 where: short stacking energy: -140.475 Base-Backbone interact. energy: -0.176 local terms energy: -145.099545 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -459.356880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.356880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.356880 (E_RNA) where: Base-Base interactions energy: -305.900 where: short stacking energy: -151.201 Base-Backbone interact. energy: 0.065 local terms energy: -153.521368 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -46.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -419.760421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.760421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.760421 (E_RNA) where: Base-Base interactions energy: -281.681 where: short stacking energy: -124.833 Base-Backbone interact. energy: 1.198 local terms energy: -139.277490 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -408.802524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.802524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.802524 (E_RNA) where: Base-Base interactions energy: -274.471 where: short stacking energy: -121.324 Base-Backbone interact. energy: -0.456 local terms energy: -133.875944 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -37.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -390.316474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.316474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.316474 (E_RNA) where: Base-Base interactions energy: -273.821 where: short stacking energy: -107.050 Base-Backbone interact. energy: -0.352 local terms energy: -116.143125 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -23.751 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: 96 Temperature: 1.150000 Total energy: -375.546844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.546844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.546844 (E_RNA) where: Base-Base interactions energy: -246.731 where: short stacking energy: -118.380 Base-Backbone interact. energy: -0.198 local terms energy: -128.618206 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -31.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -344.472293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.472293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.472293 (E_RNA) where: Base-Base interactions energy: -221.944 where: short stacking energy: -100.066 Base-Backbone interact. energy: -0.382 local terms energy: -122.145789 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -26.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -236.297020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.297020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.297020 (E_RNA) where: Base-Base interactions energy: -136.440 where: short stacking energy: -70.900 Base-Backbone interact. energy: 1.006 local terms energy: -100.862903 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -12.725 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: 96 Temperature: 1.300000 Total energy: -198.045868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.045868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.045868 (E_RNA) where: Base-Base interactions energy: -104.743 where: short stacking energy: -56.923 Base-Backbone interact. energy: 3.053 local terms energy: -96.355373 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -14.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -133.753031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.753031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.753031 (E_RNA) where: Base-Base interactions energy: -51.887 where: short stacking energy: -47.536 Base-Backbone interact. energy: -0.003 local terms energy: -81.862867 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -6.335 tors. eta vs tors. theta energy: -0.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -482.922512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.922512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.922512 (E_RNA) where: Base-Base interactions energy: -330.027 where: short stacking energy: -147.451 Base-Backbone interact. energy: -0.362 local terms energy: -152.533593 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -458.317311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.317311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.317311 (E_RNA) where: Base-Base interactions energy: -310.582 where: short stacking energy: -145.553 Base-Backbone interact. energy: -0.118 local terms energy: -147.617280 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -45.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -419.688093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.688093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.688093 (E_RNA) where: Base-Base interactions energy: -289.627 where: short stacking energy: -128.758 Base-Backbone interact. energy: 3.280 local terms energy: -133.340749 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -425.105819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.105819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.105819 (E_RNA) where: Base-Base interactions energy: -282.034 where: short stacking energy: -135.061 Base-Backbone interact. energy: -0.171 local terms energy: -142.901117 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -395.949306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.949306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.949306 (E_RNA) where: Base-Base interactions energy: -271.706 where: short stacking energy: -118.333 Base-Backbone interact. energy: -0.646 local terms energy: -123.597021 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -14.095 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: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -400.511403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.511403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.511403 (E_RNA) where: Base-Base interactions energy: -272.931 where: short stacking energy: -129.435 Base-Backbone interact. energy: -0.870 local terms energy: -126.709938 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -34.694 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: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -360.578905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.578905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.578905 (E_RNA) where: Base-Base interactions energy: -240.199 where: short stacking energy: -106.550 Base-Backbone interact. energy: -0.216 local terms energy: -120.164797 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -27.314 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: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -240.917501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.917501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.917501 (E_RNA) where: Base-Base interactions energy: -135.880 where: short stacking energy: -78.145 Base-Backbone interact. energy: -0.378 local terms energy: -104.658974 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -12.238 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: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -241.845750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.845750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.845750 (E_RNA) where: Base-Base interactions energy: -141.836 where: short stacking energy: -87.982 Base-Backbone interact. energy: -0.254 local terms energy: -99.755778 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -18.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -136.468844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.468844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.468844 (E_RNA) where: Base-Base interactions energy: -46.214 where: short stacking energy: -46.206 Base-Backbone interact. energy: -0.086 local terms energy: -90.168916 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -2.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -471.055071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.055071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.055071 (E_RNA) where: Base-Base interactions energy: -323.716 where: short stacking energy: -157.260 Base-Backbone interact. energy: -0.475 local terms energy: -146.864202 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -45.924 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: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -457.083345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.083345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.083345 (E_RNA) where: Base-Base interactions energy: -312.136 where: short stacking energy: -135.855 Base-Backbone interact. energy: -2.075 local terms energy: -142.871736 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -439.630651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.630651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.630651 (E_RNA) where: Base-Base interactions energy: -297.009 where: short stacking energy: -130.543 Base-Backbone interact. energy: -0.902 local terms energy: -141.719973 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -37.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -421.601807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.601807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.601807 (E_RNA) where: Base-Base interactions energy: -282.890 where: short stacking energy: -132.597 Base-Backbone interact. energy: -0.329 local terms energy: -138.383209 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -19.937 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: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -394.221812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.221812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.221812 (E_RNA) where: Base-Base interactions energy: -279.120 where: short stacking energy: -117.940 Base-Backbone interact. energy: -0.137 local terms energy: -114.964974 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -24.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -377.023870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.023870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.023870 (E_RNA) where: Base-Base interactions energy: -249.581 where: short stacking energy: -119.877 Base-Backbone interact. energy: -0.388 local terms energy: -127.054896 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -30.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -356.290642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.290642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.290642 (E_RNA) where: Base-Base interactions energy: -237.665 where: short stacking energy: -96.125 Base-Backbone interact. energy: -0.347 local terms energy: -118.278074 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -26.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -224.672126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.672126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.672126 (E_RNA) where: Base-Base interactions energy: -132.765 where: short stacking energy: -60.147 Base-Backbone interact. energy: -0.657 local terms energy: -91.250426 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -7.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -233.240319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.240319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.240319 (E_RNA) where: Base-Base interactions energy: -141.753 where: short stacking energy: -76.183 Base-Backbone interact. energy: -0.246 local terms energy: -91.241494 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -8.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -169.316009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.316009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.316009 (E_RNA) where: Base-Base interactions energy: -84.996 where: short stacking energy: -54.013 Base-Backbone interact. energy: -0.634 local terms energy: -83.686176 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -7.256 tors. eta vs tors. theta energy: -8.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -463.626250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.626250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.626250 (E_RNA) where: Base-Base interactions energy: -303.482 where: short stacking energy: -144.622 Base-Backbone interact. energy: -0.015 local terms energy: -160.129249 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -32.924 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -463.135026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.135026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.135026 (E_RNA) where: Base-Base interactions energy: -319.894 where: short stacking energy: -144.110 Base-Backbone interact. energy: -0.197 local terms energy: -143.044301 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -36.929 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: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -428.417687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.417687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.417687 (E_RNA) where: Base-Base interactions energy: -288.011 where: short stacking energy: -130.204 Base-Backbone interact. energy: -0.580 local terms energy: -139.826297 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -18.368 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: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -419.120136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.120136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.120136 (E_RNA) where: Base-Base interactions energy: -264.500 where: short stacking energy: -129.362 Base-Backbone interact. energy: -0.933 local terms energy: -153.687192 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -41.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -375.030089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.030089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.030089 (E_RNA) where: Base-Base interactions energy: -252.981 where: short stacking energy: -92.271 Base-Backbone interact. energy: -0.290 local terms energy: -121.759180 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -26.328 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: 99 Temperature: 1.150000 Total energy: -389.841362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.841362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.841362 (E_RNA) where: Base-Base interactions energy: -270.745 where: short stacking energy: -117.694 Base-Backbone interact. energy: 1.627 local terms energy: -120.723637 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -29.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -355.576706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.576706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.576706 (E_RNA) where: Base-Base interactions energy: -230.116 where: short stacking energy: -104.786 Base-Backbone interact. energy: -0.262 local terms energy: -125.198481 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -28.561 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: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -198.591898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.591898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.591898 (E_RNA) where: Base-Base interactions energy: -101.986 where: short stacking energy: -45.265 Base-Backbone interact. energy: -0.841 local terms energy: -95.764838 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -3.109 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: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -220.024019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.024019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.024019 (E_RNA) where: Base-Base interactions energy: -135.450 where: short stacking energy: -67.151 Base-Backbone interact. energy: -0.665 local terms energy: -83.908545 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -8.348 tors. eta vs tors. theta energy: -5.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -126.228685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.228685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.228685 (E_RNA) where: Base-Base interactions energy: -41.490 where: short stacking energy: -41.490 Base-Backbone interact. energy: -0.335 local terms energy: -84.403926 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -13.734 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -1.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -458.546391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.546391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.546391 (E_RNA) where: Base-Base interactions energy: -316.855 where: short stacking energy: -146.500 Base-Backbone interact. energy: -0.161 local terms energy: -141.530699 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -41.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -465.445642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.445642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.445642 (E_RNA) where: Base-Base interactions energy: -322.427 where: short stacking energy: -143.354 Base-Backbone interact. energy: 1.156 local terms energy: -144.174499 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -42.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -423.815717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.815717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.815717 (E_RNA) where: Base-Base interactions energy: -280.179 where: short stacking energy: -124.280 Base-Backbone interact. energy: -0.003 local terms energy: -143.633111 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -37.816 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: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -422.838510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.838510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.838510 (E_RNA) where: Base-Base interactions energy: -277.061 where: short stacking energy: -123.553 Base-Backbone interact. energy: -0.126 local terms energy: -145.651645 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -38.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -363.324635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.324635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.324635 (E_RNA) where: Base-Base interactions energy: -250.508 where: short stacking energy: -100.425 Base-Backbone interact. energy: 0.432 local terms energy: -113.248547 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -17.098 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: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -380.557518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.557518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.557518 (E_RNA) where: Base-Base interactions energy: -256.016 where: short stacking energy: -109.102 Base-Backbone interact. energy: -0.729 local terms energy: -123.812702 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -26.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -361.951076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.951076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.951076 (E_RNA) where: Base-Base interactions energy: -247.159 where: short stacking energy: -100.517 Base-Backbone interact. energy: -0.835 local terms energy: -113.956927 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -24.802 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: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -238.385263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.385263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.385263 (E_RNA) where: Base-Base interactions energy: -137.864 where: short stacking energy: -67.870 Base-Backbone interact. energy: 0.251 local terms energy: -100.772426 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -14.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -265.109455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.109455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.109455 (E_RNA) where: Base-Base interactions energy: -168.825 where: short stacking energy: -81.159 Base-Backbone interact. energy: 0.503 local terms energy: -96.787636 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -14.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -131.352219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.352219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.352219 (E_RNA) where: Base-Base interactions energy: -48.023 where: short stacking energy: -43.056 Base-Backbone interact. energy: -0.159 local terms energy: -83.169963 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: 0.338 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: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -461.761056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.761056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.761056 (E_RNA) where: Base-Base interactions energy: -306.571 where: short stacking energy: -139.949 Base-Backbone interact. energy: -0.141 local terms energy: -155.049095 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -466.466323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.466323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.466323 (E_RNA) where: Base-Base interactions energy: -321.799 where: short stacking energy: -135.308 Base-Backbone interact. energy: -0.274 local terms energy: -144.393031 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -40.821 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: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -402.038747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.038747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.038747 (E_RNA) where: Base-Base interactions energy: -261.193 where: short stacking energy: -123.820 Base-Backbone interact. energy: 0.044 local terms energy: -140.890202 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -19.394 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: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -406.818964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.818964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.818964 (E_RNA) where: Base-Base interactions energy: -271.013 where: short stacking energy: -129.319 Base-Backbone interact. energy: 0.009 local terms energy: -135.814808 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -33.080 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: 5, replica: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -379.395257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.395257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.395257 (E_RNA) where: Base-Base interactions energy: -251.631 where: short stacking energy: -100.980 Base-Backbone interact. energy: -0.657 local terms energy: -127.107695 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -29.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -371.703710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.703710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.703710 (E_RNA) where: Base-Base interactions energy: -254.660 where: short stacking energy: -107.324 Base-Backbone interact. energy: -0.246 local terms energy: -116.797675 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -28.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -368.957676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.957676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.957676 (E_RNA) where: Base-Base interactions energy: -258.059 where: short stacking energy: -99.690 Base-Backbone interact. energy: -0.030 local terms energy: -110.869159 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -29.647 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: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -247.257949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.257949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.257949 (E_RNA) where: Base-Base interactions energy: -165.943 where: short stacking energy: -69.771 Base-Backbone interact. energy: -0.163 local terms energy: -81.151600 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -5.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -213.153077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.153077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.153077 (E_RNA) where: Base-Base interactions energy: -125.700 where: short stacking energy: -64.926 Base-Backbone interact. energy: -1.261 local terms energy: -86.191581 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -5.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -163.611211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.611211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.611211 (E_RNA) where: Base-Base interactions energy: -75.349 where: short stacking energy: -60.397 Base-Backbone interact. energy: -0.111 local terms energy: -88.151670 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -12.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -482.278840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.278840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.278840 (E_RNA) where: Base-Base interactions energy: -333.068 where: short stacking energy: -147.185 Base-Backbone interact. energy: -0.750 local terms energy: -148.461089 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -453.135694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.135694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.135694 (E_RNA) where: Base-Base interactions energy: -303.169 where: short stacking energy: -137.861 Base-Backbone interact. energy: -0.124 local terms energy: -149.842430 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -43.970 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: 3, replica: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -425.159728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.159728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.159728 (E_RNA) where: Base-Base interactions energy: -287.768 where: short stacking energy: -137.169 Base-Backbone interact. energy: -0.020 local terms energy: -137.371167 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -33.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -406.856382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.856382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.856382 (E_RNA) where: Base-Base interactions energy: -283.187 where: short stacking energy: -135.906 Base-Backbone interact. energy: -0.260 local terms energy: -123.409378 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -364.139949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.139949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.139949 (E_RNA) where: Base-Base interactions energy: -234.941 where: short stacking energy: -100.249 Base-Backbone interact. energy: 0.677 local terms energy: -129.876509 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -23.022 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: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -386.788983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.788983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.788983 (E_RNA) where: Base-Base interactions energy: -269.597 where: short stacking energy: -110.507 Base-Backbone interact. energy: -0.329 local terms energy: -116.862883 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -22.451 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: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -352.434554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.434554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.434554 (E_RNA) where: Base-Base interactions energy: -236.341 where: short stacking energy: -90.307 Base-Backbone interact. energy: -0.323 local terms energy: -115.769941 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -28.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -284.895667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.895667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.895667 (E_RNA) where: Base-Base interactions energy: -185.365 where: short stacking energy: -79.920 Base-Backbone interact. energy: -0.083 local terms energy: -99.448396 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -15.857 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: 102 Temperature: 1.300000 Total energy: -199.607127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.607127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.607127 (E_RNA) where: Base-Base interactions energy: -100.888 where: short stacking energy: -54.964 Base-Backbone interact. energy: 0.191 local terms energy: -98.909585 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -3.433 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: 102 Temperature: 1.350000 Total energy: -129.458358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.458358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.458358 (E_RNA) where: Base-Base interactions energy: -60.659 where: short stacking energy: -36.794 Base-Backbone interact. energy: 0.211 local terms energy: -69.010730 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: 2.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -474.903467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.903467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.903467 (E_RNA) where: Base-Base interactions energy: -329.140 where: short stacking energy: -143.781 Base-Backbone interact. energy: -0.076 local terms energy: -145.687009 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -44.604 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: 103 Temperature: 0.950000 Total energy: -445.959372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.959372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.959372 (E_RNA) where: Base-Base interactions energy: -294.876 where: short stacking energy: -137.442 Base-Backbone interact. energy: -0.019 local terms energy: -151.063442 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -42.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -436.652812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.652812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.652812 (E_RNA) where: Base-Base interactions energy: -284.537 where: short stacking energy: -146.849 Base-Backbone interact. energy: 1.338 local terms energy: -153.454085 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -44.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -420.048872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.048872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.048872 (E_RNA) where: Base-Base interactions energy: -288.159 where: short stacking energy: -123.294 Base-Backbone interact. energy: -1.212 local terms energy: -130.677524 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -39.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -382.128912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.128912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.128912 (E_RNA) where: Base-Base interactions energy: -260.988 where: short stacking energy: -102.136 Base-Backbone interact. energy: -0.754 local terms energy: -120.387039 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -16.771 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: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -370.392563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.392563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.392563 (E_RNA) where: Base-Base interactions energy: -252.197 where: short stacking energy: -111.915 Base-Backbone interact. energy: 1.822 local terms energy: -120.017551 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -21.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -337.616561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.616561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.616561 (E_RNA) where: Base-Base interactions energy: -220.718 where: short stacking energy: -89.823 Base-Backbone interact. energy: -0.565 local terms energy: -116.333646 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -27.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -297.536675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.536675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.536675 (E_RNA) where: Base-Base interactions energy: -198.270 where: short stacking energy: -75.130 Base-Backbone interact. energy: -2.650 local terms energy: -96.616850 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -8.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -212.908199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.908199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.908199 (E_RNA) where: Base-Base interactions energy: -118.521 where: short stacking energy: -71.905 Base-Backbone interact. energy: -0.382 local terms energy: -94.005255 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -20.773 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: 10, replica: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -170.112797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.112797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.112797 (E_RNA) where: Base-Base interactions energy: -92.670 where: short stacking energy: -42.662 Base-Backbone interact. energy: -1.010 local terms energy: -76.433348 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -2.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -470.755171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.755171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.755171 (E_RNA) where: Base-Base interactions energy: -321.814 where: short stacking energy: -149.401 Base-Backbone interact. energy: -0.113 local terms energy: -148.827794 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -42.044 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: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -452.873705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.873705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.873705 (E_RNA) where: Base-Base interactions energy: -307.308 where: short stacking energy: -139.602 Base-Backbone interact. energy: -0.104 local terms energy: -145.461627 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -44.589 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: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -430.285264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.285264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.285264 (E_RNA) where: Base-Base interactions energy: -290.538 where: short stacking energy: -139.123 Base-Backbone interact. energy: -0.636 local terms energy: -139.110977 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -19.136 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: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -405.996673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.996673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.996673 (E_RNA) where: Base-Base interactions energy: -271.435 where: short stacking energy: -126.143 Base-Backbone interact. energy: -0.209 local terms energy: -134.352272 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -36.797 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: 104 Temperature: 1.100000 Total energy: -377.659634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.659634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.659634 (E_RNA) where: Base-Base interactions energy: -263.812 where: short stacking energy: -113.463 Base-Backbone interact. energy: -0.144 local terms energy: -113.703865 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -24.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -382.887952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.887952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.887952 (E_RNA) where: Base-Base interactions energy: -254.599 where: short stacking energy: -119.345 Base-Backbone interact. energy: -0.033 local terms energy: -128.255933 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -27.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -336.870233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.870233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.870233 (E_RNA) where: Base-Base interactions energy: -219.458 where: short stacking energy: -95.823 Base-Backbone interact. energy: -1.227 local terms energy: -116.184858 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -22.987 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: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -297.130849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.130849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.130849 (E_RNA) where: Base-Base interactions energy: -189.043 where: short stacking energy: -71.120 Base-Backbone interact. energy: -0.546 local terms energy: -107.541985 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -17.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -168.326318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.326318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.326318 (E_RNA) where: Base-Base interactions energy: -86.607 where: short stacking energy: -53.237 Base-Backbone interact. energy: -0.648 local terms energy: -81.071481 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -4.287 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: 10, replica: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -202.031095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.031095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.031095 (E_RNA) where: Base-Base interactions energy: -110.498 where: short stacking energy: -69.602 Base-Backbone interact. energy: -1.211 local terms energy: -90.321757 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -10.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -471.140378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.140378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.140378 (E_RNA) where: Base-Base interactions energy: -331.275 where: short stacking energy: -142.308 Base-Backbone interact. energy: -0.234 local terms energy: -139.631530 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -39.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -445.113197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.113197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.113197 (E_RNA) where: Base-Base interactions energy: -288.376 where: short stacking energy: -132.208 Base-Backbone interact. energy: -0.044 local terms energy: -156.693611 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -43.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -408.833020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.833020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.833020 (E_RNA) where: Base-Base interactions energy: -257.340 where: short stacking energy: -127.870 Base-Backbone interact. energy: -1.402 local terms energy: -150.090676 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -44.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -404.278665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.278665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.278665 (E_RNA) where: Base-Base interactions energy: -261.523 where: short stacking energy: -128.067 Base-Backbone interact. energy: -0.986 local terms energy: -141.769422 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -36.937 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: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -377.746516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.746516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.746516 (E_RNA) where: Base-Base interactions energy: -260.290 where: short stacking energy: -115.730 Base-Backbone interact. energy: -0.153 local terms energy: -117.303321 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -25.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -384.481512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.481512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.481512 (E_RNA) where: Base-Base interactions energy: -276.087 where: short stacking energy: -126.817 Base-Backbone interact. energy: -0.312 local terms energy: -108.082379 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -33.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -359.849150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.849150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.849150 (E_RNA) where: Base-Base interactions energy: -243.694 where: short stacking energy: -100.933 Base-Backbone interact. energy: -0.737 local terms energy: -115.418704 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -14.128 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: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -287.924807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.924807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.924807 (E_RNA) where: Base-Base interactions energy: -174.114 where: short stacking energy: -80.539 Base-Backbone interact. energy: -3.853 local terms energy: -109.957369 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -12.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -141.285852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.285852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.285852 (E_RNA) where: Base-Base interactions energy: -55.211 where: short stacking energy: -52.021 Base-Backbone interact. energy: -0.099 local terms energy: -85.975017 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -10.547 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: 10, replica: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -195.270598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.270598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.270598 (E_RNA) where: Base-Base interactions energy: -109.935 where: short stacking energy: -44.015 Base-Backbone interact. energy: 4.010 local terms energy: -89.345555 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: 3.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -470.659149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.659149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.659149 (E_RNA) where: Base-Base interactions energy: -333.451 where: short stacking energy: -146.192 Base-Backbone interact. energy: -0.117 local terms energy: -137.091161 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -446.026293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.026293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.026293 (E_RNA) where: Base-Base interactions energy: -295.919 where: short stacking energy: -132.988 Base-Backbone interact. energy: -0.595 local terms energy: -149.511682 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -40.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -415.532490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.532490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.532490 (E_RNA) where: Base-Base interactions energy: -278.761 where: short stacking energy: -109.450 Base-Backbone interact. energy: -0.517 local terms energy: -136.254432 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -33.215 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: 106 Temperature: 1.050000 Total energy: -382.044989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.044989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.044989 (E_RNA) where: Base-Base interactions energy: -248.408 where: short stacking energy: -121.167 Base-Backbone interact. energy: -0.150 local terms energy: -133.487491 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -31.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -372.160880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.160880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.160880 (E_RNA) where: Base-Base interactions energy: -256.040 where: short stacking energy: -114.231 Base-Backbone interact. energy: -0.033 local terms energy: -116.088781 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -30.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -373.325809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.325809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.325809 (E_RNA) where: Base-Base interactions energy: -263.150 where: short stacking energy: -113.010 Base-Backbone interact. energy: -0.262 local terms energy: -109.913126 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -13.838 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: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -350.554197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.554197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.554197 (E_RNA) where: Base-Base interactions energy: -234.180 where: short stacking energy: -90.122 Base-Backbone interact. energy: -0.170 local terms energy: -116.203504 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -24.011 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: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -279.004605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.004605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.004605 (E_RNA) where: Base-Base interactions energy: -182.974 where: short stacking energy: -73.029 Base-Backbone interact. energy: 0.866 local terms energy: -96.896653 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -6.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -221.918560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.918560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.918560 (E_RNA) where: Base-Base interactions energy: -141.431 where: short stacking energy: -57.911 Base-Backbone interact. energy: 1.868 local terms energy: -82.355939 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -19.483 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: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -125.381647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.381647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.381647 (E_RNA) where: Base-Base interactions energy: -46.956 where: short stacking energy: -28.749 Base-Backbone interact. energy: 0.103 local terms energy: -78.528629 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: 3.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -481.096062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.096062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.096062 (E_RNA) where: Base-Base interactions energy: -331.576 where: short stacking energy: -147.869 Base-Backbone interact. energy: -0.460 local terms energy: -149.060174 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -44.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -462.301604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.301604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.301604 (E_RNA) where: Base-Base interactions energy: -311.080 where: short stacking energy: -147.597 Base-Backbone interact. energy: -0.002 local terms energy: -151.219500 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -414.452673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.452673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.452673 (E_RNA) where: Base-Base interactions energy: -272.251 where: short stacking energy: -123.778 Base-Backbone interact. energy: -0.659 local terms energy: -141.542626 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -20.331 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: 4, replica: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -411.527251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.527251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.527251 (E_RNA) where: Base-Base interactions energy: -265.236 where: short stacking energy: -138.079 Base-Backbone interact. energy: -0.344 local terms energy: -145.947024 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -40.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -370.962539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.962539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.962539 (E_RNA) where: Base-Base interactions energy: -247.226 where: short stacking energy: -114.373 Base-Backbone interact. energy: -0.087 local terms energy: -123.649686 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -24.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -385.476739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.476739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.476739 (E_RNA) where: Base-Base interactions energy: -257.233 where: short stacking energy: -120.350 Base-Backbone interact. energy: 0.462 local terms energy: -128.705793 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -34.845 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: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -348.447146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.447146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.447146 (E_RNA) where: Base-Base interactions energy: -236.940 where: short stacking energy: -95.442 Base-Backbone interact. energy: -0.216 local terms energy: -111.290549 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -25.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -285.193759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.193759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.193759 (E_RNA) where: Base-Base interactions energy: -191.924 where: short stacking energy: -75.095 Base-Backbone interact. energy: -0.514 local terms energy: -92.756356 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -9.852 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: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -232.467898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.467898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.467898 (E_RNA) where: Base-Base interactions energy: -140.943 where: short stacking energy: -75.650 Base-Backbone interact. energy: 1.353 local terms energy: -92.878219 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -10.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -135.151235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.151235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.151235 (E_RNA) where: Base-Base interactions energy: -59.671 where: short stacking energy: -39.296 Base-Backbone interact. energy: -0.556 local terms energy: -74.923737 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -13.226 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: 2.482 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: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -475.678788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.678788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.678788 (E_RNA) where: Base-Base interactions energy: -334.361 where: short stacking energy: -143.078 Base-Backbone interact. energy: -0.139 local terms energy: -141.179516 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -40.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -446.071882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.071882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.071882 (E_RNA) where: Base-Base interactions energy: -306.619 where: short stacking energy: -146.903 Base-Backbone interact. energy: -0.333 local terms energy: -139.120319 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -41.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -381.244572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.244572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.244572 (E_RNA) where: Base-Base interactions energy: -242.325 where: short stacking energy: -116.843 Base-Backbone interact. energy: -0.942 local terms energy: -137.978111 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -28.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -395.296838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.296838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.296838 (E_RNA) where: Base-Base interactions energy: -260.002 where: short stacking energy: -115.769 Base-Backbone interact. energy: 0.140 local terms energy: -135.434369 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -31.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -375.859823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.859823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.859823 (E_RNA) where: Base-Base interactions energy: -253.350 where: short stacking energy: -107.603 Base-Backbone interact. energy: -0.314 local terms energy: -122.195718 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -27.257 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: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -383.087387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.087387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.087387 (E_RNA) where: Base-Base interactions energy: -262.167 where: short stacking energy: -111.009 Base-Backbone interact. energy: -0.128 local terms energy: -120.792982 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -28.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -352.117197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.117197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.117197 (E_RNA) where: Base-Base interactions energy: -230.395 where: short stacking energy: -94.326 Base-Backbone interact. energy: -1.358 local terms energy: -120.363628 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -26.142 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: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -305.954897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.954897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.954897 (E_RNA) where: Base-Base interactions energy: -206.221 where: short stacking energy: -84.326 Base-Backbone interact. energy: -1.157 local terms energy: -98.576824 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -17.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -220.847670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.847670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.847670 (E_RNA) where: Base-Base interactions energy: -132.769 where: short stacking energy: -74.889 Base-Backbone interact. energy: -1.317 local terms energy: -86.761737 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -4.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -150.665543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.665543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.665543 (E_RNA) where: Base-Base interactions energy: -54.555 where: short stacking energy: -51.316 Base-Backbone interact. energy: -0.062 local terms energy: -96.048026 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -14.420 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: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -471.312076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.312076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.312076 (E_RNA) where: Base-Base interactions energy: -327.617 where: short stacking energy: -150.752 Base-Backbone interact. energy: 2.162 local terms energy: -145.856681 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -39.397 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: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -459.086427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.086427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.086427 (E_RNA) where: Base-Base interactions energy: -308.173 where: short stacking energy: -136.463 Base-Backbone interact. energy: -0.020 local terms energy: -150.893114 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -43.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -389.277148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.277148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.277148 (E_RNA) where: Base-Base interactions energy: -251.056 where: short stacking energy: -120.253 Base-Backbone interact. energy: -0.055 local terms energy: -138.166185 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -32.586 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: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -392.577996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.577996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.577996 (E_RNA) where: Base-Base interactions energy: -266.177 where: short stacking energy: -113.389 Base-Backbone interact. energy: -0.114 local terms energy: -126.286970 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -8.295 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: 5, replica: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -378.678713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.678713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.678713 (E_RNA) where: Base-Base interactions energy: -252.427 where: short stacking energy: -104.020 Base-Backbone interact. energy: -0.344 local terms energy: -125.908285 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -28.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -363.868364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.868364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.868364 (E_RNA) where: Base-Base interactions energy: -233.324 where: short stacking energy: -109.417 Base-Backbone interact. energy: -0.887 local terms energy: -129.657691 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -28.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -364.060485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.060485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.060485 (E_RNA) where: Base-Base interactions energy: -242.255 where: short stacking energy: -96.114 Base-Backbone interact. energy: -1.428 local terms energy: -120.377068 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -28.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -292.708913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.708913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.708913 (E_RNA) where: Base-Base interactions energy: -186.435 where: short stacking energy: -86.876 Base-Backbone interact. energy: -0.017 local terms energy: -106.257277 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -18.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -222.554705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.554705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.554705 (E_RNA) where: Base-Base interactions energy: -126.762 where: short stacking energy: -72.011 Base-Backbone interact. energy: -2.683 local terms energy: -93.109354 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -12.270 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -16.201 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: 109 Temperature: 1.350000 Total energy: -129.494016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.494016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.494016 (E_RNA) where: Base-Base interactions energy: -54.361 where: short stacking energy: -40.492 Base-Backbone interact. energy: -0.295 local terms energy: -74.838591 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -0.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -474.901738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.901738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.901738 (E_RNA) where: Base-Base interactions energy: -326.219 where: short stacking energy: -155.869 Base-Backbone interact. energy: -0.719 local terms energy: -147.964433 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -23.289 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: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -457.898149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.898149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.898149 (E_RNA) where: Base-Base interactions energy: -302.889 where: short stacking energy: -136.738 Base-Backbone interact. energy: -0.020 local terms energy: -154.989356 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -44.740 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: 110 Temperature: 1.000000 Total energy: -422.346294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.346294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.346294 (E_RNA) where: Base-Base interactions energy: -290.300 where: short stacking energy: -135.338 Base-Backbone interact. energy: -0.198 local terms energy: -131.847738 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -18.889 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: 4, replica: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -387.534310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.534310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.534310 (E_RNA) where: Base-Base interactions energy: -251.748 where: short stacking energy: -114.147 Base-Backbone interact. energy: -0.558 local terms energy: -135.228888 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -35.779 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: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -363.931796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.931796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.931796 (E_RNA) where: Base-Base interactions energy: -246.023 where: short stacking energy: -109.960 Base-Backbone interact. energy: -0.304 local terms energy: -117.605295 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -23.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -390.032381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.032381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.032381 (E_RNA) where: Base-Base interactions energy: -269.700 where: short stacking energy: -114.186 Base-Backbone interact. energy: -0.169 local terms energy: -120.163298 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -25.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -359.803940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.803940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.803940 (E_RNA) where: Base-Base interactions energy: -243.815 where: short stacking energy: -112.702 Base-Backbone interact. energy: -0.369 local terms energy: -115.619727 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -29.433 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: 110 Temperature: 1.250000 Total energy: -300.548265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.548265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.548265 (E_RNA) where: Base-Base interactions energy: -198.238 where: short stacking energy: -94.830 Base-Backbone interact. energy: -0.592 local terms energy: -101.718784 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -15.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -237.720073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.720073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.720073 (E_RNA) where: Base-Base interactions energy: -145.893 where: short stacking energy: -70.998 Base-Backbone interact. energy: -0.828 local terms energy: -90.999115 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -15.197 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: 110 Temperature: 1.350000 Total energy: -126.636940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.636940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.636940 (E_RNA) where: Base-Base interactions energy: -56.114 where: short stacking energy: -49.519 Base-Backbone interact. energy: 0.739 local terms energy: -71.262193 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -7.879 tors. eta vs tors. theta energy: 4.531 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: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -465.233861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.233861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.233861 (E_RNA) where: Base-Base interactions energy: -308.699 where: short stacking energy: -143.423 Base-Backbone interact. energy: -0.701 local terms energy: -155.834039 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -42.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -452.008171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.008171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.008171 (E_RNA) where: Base-Base interactions energy: -306.288 where: short stacking energy: -139.517 Base-Backbone interact. energy: 0.584 local terms energy: -146.304115 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -45.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -405.769782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.769782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.769782 (E_RNA) where: Base-Base interactions energy: -273.950 where: short stacking energy: -119.577 Base-Backbone interact. energy: 0.363 local terms energy: -132.182901 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -16.873 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: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -406.275478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.275478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.275478 (E_RNA) where: Base-Base interactions energy: -284.097 where: short stacking energy: -130.490 Base-Backbone interact. energy: -0.515 local terms energy: -121.663412 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -33.946 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: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -383.591364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.591364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.591364 (E_RNA) where: Base-Base interactions energy: -263.762 where: short stacking energy: -108.964 Base-Backbone interact. energy: -0.892 local terms energy: -118.937278 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -28.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -389.954997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.954997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.954997 (E_RNA) where: Base-Base interactions energy: -269.331 where: short stacking energy: -124.788 Base-Backbone interact. energy: -0.527 local terms energy: -120.096516 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -30.684 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: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -368.281455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.281455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.281455 (E_RNA) where: Base-Base interactions energy: -261.877 where: short stacking energy: -121.138 Base-Backbone interact. energy: -1.236 local terms energy: -105.169120 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -32.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -292.963921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.963921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.963921 (E_RNA) where: Base-Base interactions energy: -185.586 where: short stacking energy: -82.850 Base-Backbone interact. energy: -0.134 local terms energy: -107.244139 where: bonds (distance) C4'-P energy: -11.245 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -22.271 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: 7 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -230.575272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.575272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.575272 (E_RNA) where: Base-Base interactions energy: -133.686 where: short stacking energy: -65.718 Base-Backbone interact. energy: -1.697 local terms energy: -95.191456 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -16.880 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: 10, replica: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -139.081146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.081146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.081146 (E_RNA) where: Base-Base interactions energy: -62.610 where: short stacking energy: -45.269 Base-Backbone interact. energy: -1.352 local terms energy: -75.119085 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: 1.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -467.184750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.184750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.184750 (E_RNA) where: Base-Base interactions energy: -310.126 where: short stacking energy: -137.345 Base-Backbone interact. energy: -0.022 local terms energy: -157.036437 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -48.403 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: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -455.117241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.117241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.117241 (E_RNA) where: Base-Base interactions energy: -304.678 where: short stacking energy: -135.415 Base-Backbone interact. energy: -0.054 local terms energy: -150.385371 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -41.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -416.463947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.463947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.463947 (E_RNA) where: Base-Base interactions energy: -282.179 where: short stacking energy: -126.250 Base-Backbone interact. energy: -0.150 local terms energy: -134.135539 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -408.876879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.876879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.876879 (E_RNA) where: Base-Base interactions energy: -279.884 where: short stacking energy: -135.748 Base-Backbone interact. energy: -0.151 local terms energy: -128.842700 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -37.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -397.995602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.995602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.995602 (E_RNA) where: Base-Base interactions energy: -261.809 where: short stacking energy: -112.192 Base-Backbone interact. energy: -0.251 local terms energy: -135.935945 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -32.718 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: 112 Temperature: 1.150000 Total energy: -395.502251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.502251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.502251 (E_RNA) where: Base-Base interactions energy: -272.875 where: short stacking energy: -123.341 Base-Backbone interact. energy: -2.094 local terms energy: -120.532973 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -16.955 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: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -364.599408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.599408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.599408 (E_RNA) where: Base-Base interactions energy: -236.076 where: short stacking energy: -93.749 Base-Backbone interact. energy: -0.225 local terms energy: -128.297448 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -280.680601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.680601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.680601 (E_RNA) where: Base-Base interactions energy: -166.610 where: short stacking energy: -78.394 Base-Backbone interact. energy: -0.452 local terms energy: -113.618482 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -9.844 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: 112 Temperature: 1.300000 Total energy: -234.385418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.385418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.385418 (E_RNA) where: Base-Base interactions energy: -140.374 where: short stacking energy: -76.275 Base-Backbone interact. energy: -0.225 local terms energy: -93.786901 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -15.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -129.578129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.578129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.578129 (E_RNA) where: Base-Base interactions energy: -41.945 where: short stacking energy: -32.299 Base-Backbone interact. energy: -0.718 local terms energy: -86.914906 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: 3.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -466.396883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.396883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.396883 (E_RNA) where: Base-Base interactions energy: -310.324 where: short stacking energy: -147.986 Base-Backbone interact. energy: -0.575 local terms energy: -155.497404 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -24.547 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: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -465.604966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.604966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.604966 (E_RNA) where: Base-Base interactions energy: -311.701 where: short stacking energy: -136.367 Base-Backbone interact. energy: -0.260 local terms energy: -153.644194 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -41.021 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: 113 Temperature: 1.000000 Total energy: -410.639783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.639783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.639783 (E_RNA) where: Base-Base interactions energy: -278.788 where: short stacking energy: -122.064 Base-Backbone interact. energy: -0.583 local terms energy: -131.269158 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -35.586 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: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -391.871398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.871398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.871398 (E_RNA) where: Base-Base interactions energy: -267.406 where: short stacking energy: -127.091 Base-Backbone interact. energy: -0.585 local terms energy: -123.879770 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -31.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -390.776772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.776772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.776772 (E_RNA) where: Base-Base interactions energy: -263.061 where: short stacking energy: -120.792 Base-Backbone interact. energy: -0.407 local terms energy: -127.308519 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -19.514 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: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -409.663824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.663824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.663824 (E_RNA) where: Base-Base interactions energy: -287.444 where: short stacking energy: -124.984 Base-Backbone interact. energy: 0.272 local terms energy: -122.492030 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -30.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -371.968046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.968046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.968046 (E_RNA) where: Base-Base interactions energy: -246.901 where: short stacking energy: -114.680 Base-Backbone interact. energy: -0.088 local terms energy: -124.978949 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -26.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -313.264676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.264676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.264676 (E_RNA) where: Base-Base interactions energy: -201.970 where: short stacking energy: -96.566 Base-Backbone interact. energy: -1.391 local terms energy: -109.903400 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -26.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -210.911815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.911815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.911815 (E_RNA) where: Base-Base interactions energy: -118.084 where: short stacking energy: -59.911 Base-Backbone interact. energy: 0.637 local terms energy: -93.465004 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -10.093 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: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -127.666082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.666082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.666082 (E_RNA) where: Base-Base interactions energy: -44.265 where: short stacking energy: -21.054 Base-Backbone interact. energy: -0.668 local terms energy: -82.732541 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: 9.459 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: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -468.315566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.315566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.315566 (E_RNA) where: Base-Base interactions energy: -325.059 where: short stacking energy: -146.538 Base-Backbone interact. energy: -0.679 local terms energy: -142.577735 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -37.713 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: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -459.496264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.496264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.496264 (E_RNA) where: Base-Base interactions energy: -307.915 where: short stacking energy: -151.360 Base-Backbone interact. energy: -0.293 local terms energy: -151.288405 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -46.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -417.262651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.262651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.262651 (E_RNA) where: Base-Base interactions energy: -288.808 where: short stacking energy: -127.738 Base-Backbone interact. energy: 0.595 local terms energy: -129.050421 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -15.967 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: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -403.683959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.683959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.683959 (E_RNA) where: Base-Base interactions energy: -267.401 where: short stacking energy: -126.466 Base-Backbone interact. energy: -0.144 local terms energy: -136.139187 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -32.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -412.120558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.120558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.120558 (E_RNA) where: Base-Base interactions energy: -287.172 where: short stacking energy: -133.835 Base-Backbone interact. energy: -0.173 local terms energy: -124.776177 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -29.944 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: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -356.236289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.236289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.236289 (E_RNA) where: Base-Base interactions energy: -243.779 where: short stacking energy: -106.220 Base-Backbone interact. energy: -0.111 local terms energy: -112.346839 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -19.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -359.691041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.691041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.691041 (E_RNA) where: Base-Base interactions energy: -246.127 where: short stacking energy: -93.900 Base-Backbone interact. energy: -2.023 local terms energy: -111.541549 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -26.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -305.031223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.031223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.031223 (E_RNA) where: Base-Base interactions energy: -197.451 where: short stacking energy: -93.082 Base-Backbone interact. energy: -1.066 local terms energy: -106.513618 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -23.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -244.963618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.963618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.963618 (E_RNA) where: Base-Base interactions energy: -144.788 where: short stacking energy: -74.521 Base-Backbone interact. energy: 0.270 local terms energy: -100.445546 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -12.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -183.496085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.496085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.496085 (E_RNA) where: Base-Base interactions energy: -90.932 where: short stacking energy: -54.801 Base-Backbone interact. energy: -0.494 local terms energy: -92.070136 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -3.301 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: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -474.413074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.413074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.413074 (E_RNA) where: Base-Base interactions energy: -329.916 where: short stacking energy: -142.116 Base-Backbone interact. energy: -0.112 local terms energy: -144.384875 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -34.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -428.015924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.015924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.015924 (E_RNA) where: Base-Base interactions energy: -292.449 where: short stacking energy: -136.510 Base-Backbone interact. energy: -1.438 local terms energy: -134.128454 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -16.473 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: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -453.879682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.879682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.879682 (E_RNA) where: Base-Base interactions energy: -313.283 where: short stacking energy: -152.920 Base-Backbone interact. energy: -0.239 local terms energy: -140.357908 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -46.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -386.980903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.980903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.980903 (E_RNA) where: Base-Base interactions energy: -261.559 where: short stacking energy: -111.399 Base-Backbone interact. energy: -0.663 local terms energy: -124.759334 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -26.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -388.348009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.348009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.348009 (E_RNA) where: Base-Base interactions energy: -261.144 where: short stacking energy: -108.896 Base-Backbone interact. energy: 0.018 local terms energy: -127.221704 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -19.185 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: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -361.688668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.688668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.688668 (E_RNA) where: Base-Base interactions energy: -249.567 where: short stacking energy: -118.022 Base-Backbone interact. energy: -0.474 local terms energy: -111.647740 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -33.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -347.351220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.351220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.351220 (E_RNA) where: Base-Base interactions energy: -236.807 where: short stacking energy: -99.819 Base-Backbone interact. energy: -0.429 local terms energy: -110.114509 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -23.306 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: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -322.029480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.029480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.029480 (E_RNA) where: Base-Base interactions energy: -213.580 where: short stacking energy: -100.629 Base-Backbone interact. energy: 2.420 local terms energy: -110.869464 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -21.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -244.056470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.056470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.056470 (E_RNA) where: Base-Base interactions energy: -148.956 where: short stacking energy: -65.280 Base-Backbone interact. energy: 0.375 local terms energy: -95.475428 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -7.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -182.135720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.135720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.135720 (E_RNA) where: Base-Base interactions energy: -87.075 where: short stacking energy: -54.247 Base-Backbone interact. energy: 1.215 local terms energy: -96.276505 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -10.141 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: 116 Temperature: 0.900000 Total energy: -441.853536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.853536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.853536 (E_RNA) where: Base-Base interactions energy: -288.150 where: short stacking energy: -132.869 Base-Backbone interact. energy: -0.070 local terms energy: -153.634027 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -471.038703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.038703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.038703 (E_RNA) where: Base-Base interactions energy: -328.399 where: short stacking energy: -148.412 Base-Backbone interact. energy: -0.266 local terms energy: -142.373404 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -40.987 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: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -440.673497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.673497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.673497 (E_RNA) where: Base-Base interactions energy: -298.224 where: short stacking energy: -141.476 Base-Backbone interact. energy: -0.102 local terms energy: -142.346691 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -41.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -383.221254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.221254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.221254 (E_RNA) where: Base-Base interactions energy: -247.246 where: short stacking energy: -114.677 Base-Backbone interact. energy: 0.248 local terms energy: -136.223144 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -34.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -371.242123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.242123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.242123 (E_RNA) where: Base-Base interactions energy: -248.064 where: short stacking energy: -99.837 Base-Backbone interact. energy: -0.157 local terms energy: -123.021423 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -28.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -394.516741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.516741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.516741 (E_RNA) where: Base-Base interactions energy: -266.260 where: short stacking energy: -129.529 Base-Backbone interact. energy: -0.611 local terms energy: -127.645660 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -36.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -355.634385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.634385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.634385 (E_RNA) where: Base-Base interactions energy: -244.194 where: short stacking energy: -95.006 Base-Backbone interact. energy: -1.006 local terms energy: -110.434271 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -22.101 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: 116 Temperature: 1.250000 Total energy: -251.580673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.580673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.580673 (E_RNA) where: Base-Base interactions energy: -168.174 where: short stacking energy: -75.179 Base-Backbone interact. energy: -0.046 local terms energy: -83.360379 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -14.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -182.999831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.999831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.999831 (E_RNA) where: Base-Base interactions energy: -85.289 where: short stacking energy: -49.977 Base-Backbone interact. energy: 0.996 local terms energy: -98.707206 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -7.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -193.561133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.561133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.561133 (E_RNA) where: Base-Base interactions energy: -119.369 where: short stacking energy: -63.646 Base-Backbone interact. energy: -0.434 local terms energy: -73.757948 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -5.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -427.962537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.962537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.962537 (E_RNA) where: Base-Base interactions energy: -281.273 where: short stacking energy: -129.364 Base-Backbone interact. energy: -0.074 local terms energy: -146.615029 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -39.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -455.363897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.363897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.363897 (E_RNA) where: Base-Base interactions energy: -313.976 where: short stacking energy: -132.081 Base-Backbone interact. energy: -0.143 local terms energy: -141.244207 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -33.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -453.472536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.472536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.472536 (E_RNA) where: Base-Base interactions energy: -305.997 where: short stacking energy: -145.790 Base-Backbone interact. energy: -0.072 local terms energy: -147.403587 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -42.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -381.167515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.167515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.167515 (E_RNA) where: Base-Base interactions energy: -267.298 where: short stacking energy: -115.689 Base-Backbone interact. energy: -0.798 local terms energy: -113.072324 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -26.193 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: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -395.250188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.250188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.250188 (E_RNA) where: Base-Base interactions energy: -263.494 where: short stacking energy: -122.240 Base-Backbone interact. energy: -1.995 local terms energy: -129.761026 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -32.785 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: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -382.694691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.694691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.694691 (E_RNA) where: Base-Base interactions energy: -253.931 where: short stacking energy: -118.471 Base-Backbone interact. energy: -0.718 local terms energy: -128.045723 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -345.328398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.328398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.328398 (E_RNA) where: Base-Base interactions energy: -235.696 where: short stacking energy: -95.692 Base-Backbone interact. energy: 0.025 local terms energy: -109.657753 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -23.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -261.118025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.118025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.118025 (E_RNA) where: Base-Base interactions energy: -148.083 where: short stacking energy: -67.101 Base-Backbone interact. energy: -0.804 local terms energy: -112.231501 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -13.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -180.369555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.369555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.369555 (E_RNA) where: Base-Base interactions energy: -101.632 where: short stacking energy: -53.816 Base-Backbone interact. energy: -0.313 local terms energy: -78.423906 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -14.130 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: 10, replica: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -140.688443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.688443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.688443 (E_RNA) where: Base-Base interactions energy: -55.251 where: short stacking energy: -32.918 Base-Backbone interact. energy: -0.839 local terms energy: -84.598624 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: 3.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -484.279229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.279229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.279229 (E_RNA) where: Base-Base interactions energy: -329.741 where: short stacking energy: -141.302 Base-Backbone interact. energy: -0.827 local terms energy: -153.711904 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -42.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -407.888534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.888534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.888534 (E_RNA) where: Base-Base interactions energy: -270.279 where: short stacking energy: -128.094 Base-Backbone interact. energy: -1.219 local terms energy: -136.390120 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -20.998 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: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -401.786624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.786624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.786624 (E_RNA) where: Base-Base interactions energy: -271.409 where: short stacking energy: -115.860 Base-Backbone interact. energy: -0.098 local terms energy: -130.280223 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -17.942 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: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -429.834087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.834087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.834087 (E_RNA) where: Base-Base interactions energy: -293.804 where: short stacking energy: -134.895 Base-Backbone interact. energy: -0.011 local terms energy: -136.019951 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -37.348 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: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -392.064216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.064216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.064216 (E_RNA) where: Base-Base interactions energy: -270.800 where: short stacking energy: -119.846 Base-Backbone interact. energy: 0.518 local terms energy: -121.782159 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -31.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -376.352954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.352954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.352954 (E_RNA) where: Base-Base interactions energy: -253.773 where: short stacking energy: -116.015 Base-Backbone interact. energy: -0.153 local terms energy: -122.427353 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -32.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -332.386618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.386618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.386618 (E_RNA) where: Base-Base interactions energy: -213.395 where: short stacking energy: -94.308 Base-Backbone interact. energy: 0.410 local terms energy: -119.402225 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -24.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -260.721406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.721406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.721406 (E_RNA) where: Base-Base interactions energy: -154.700 where: short stacking energy: -75.390 Base-Backbone interact. energy: -0.329 local terms energy: -105.692633 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -18.327 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: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -154.509080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.509080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.509080 (E_RNA) where: Base-Base interactions energy: -61.756 where: short stacking energy: -46.538 Base-Backbone interact. energy: -0.080 local terms energy: -92.672304 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -3.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -171.962642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.962642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.962642 (E_RNA) where: Base-Base interactions energy: -76.861 where: short stacking energy: -52.465 Base-Backbone interact. energy: -2.047 local terms energy: -93.055033 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -4.347 tors. eta vs tors. theta energy: -5.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -488.620279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.620279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.620279 (E_RNA) where: Base-Base interactions energy: -330.869 where: short stacking energy: -150.703 Base-Backbone interact. energy: -2.220 local terms energy: -155.531055 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -24.540 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: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -418.603929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.603929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.603929 (E_RNA) where: Base-Base interactions energy: -282.863 where: short stacking energy: -127.660 Base-Backbone interact. energy: 0.007 local terms energy: -135.747911 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -28.899 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: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -412.064944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.064944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.064944 (E_RNA) where: Base-Base interactions energy: -266.385 where: short stacking energy: -133.817 Base-Backbone interact. energy: -0.267 local terms energy: -145.413207 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -38.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -431.415311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.415311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.415311 (E_RNA) where: Base-Base interactions energy: -292.905 where: short stacking energy: -138.820 Base-Backbone interact. energy: -0.259 local terms energy: -138.251473 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -41.868 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: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -399.939781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.939781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.939781 (E_RNA) where: Base-Base interactions energy: -266.112 where: short stacking energy: -127.745 Base-Backbone interact. energy: 1.434 local terms energy: -135.262059 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -378.354590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.354590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.354590 (E_RNA) where: Base-Base interactions energy: -249.191 where: short stacking energy: -121.042 Base-Backbone interact. energy: -0.188 local terms energy: -128.975285 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -31.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -371.032484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.032484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.032484 (E_RNA) where: Base-Base interactions energy: -241.830 where: short stacking energy: -106.073 Base-Backbone interact. energy: -0.072 local terms energy: -129.130403 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -31.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -241.719771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.719771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.719771 (E_RNA) where: Base-Base interactions energy: -139.507 where: short stacking energy: -70.728 Base-Backbone interact. energy: -0.694 local terms energy: -101.518561 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -18.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -145.392736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.392736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.392736 (E_RNA) where: Base-Base interactions energy: -66.963 where: short stacking energy: -61.021 Base-Backbone interact. energy: -0.884 local terms energy: -77.545892 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -4.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -129.090801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.090801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.090801 (E_RNA) where: Base-Base interactions energy: -56.595 where: short stacking energy: -47.082 Base-Backbone interact. energy: -0.760 local terms energy: -71.735195 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -7.364 tors. eta vs tors. theta energy: -3.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -477.342514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.342514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.342514 (E_RNA) where: Base-Base interactions energy: -321.813 where: short stacking energy: -142.067 Base-Backbone interact. energy: -1.273 local terms energy: -154.256348 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -38.447 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: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -418.519272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.519272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.519272 (E_RNA) where: Base-Base interactions energy: -286.855 where: short stacking energy: -130.147 Base-Backbone interact. energy: -0.235 local terms energy: -131.429273 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -27.550 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: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -444.518571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.518571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.518571 (E_RNA) where: Base-Base interactions energy: -292.980 where: short stacking energy: -139.815 Base-Backbone interact. energy: -0.015 local terms energy: -151.523387 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -399.647453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.647453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.647453 (E_RNA) where: Base-Base interactions energy: -260.747 where: short stacking energy: -123.217 Base-Backbone interact. energy: -0.014 local terms energy: -138.886325 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -36.334 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: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -406.153716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.153716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.153716 (E_RNA) where: Base-Base interactions energy: -286.562 where: short stacking energy: -119.988 Base-Backbone interact. energy: -0.183 local terms energy: -119.409149 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -17.609 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: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -379.988430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.988430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.988430 (E_RNA) where: Base-Base interactions energy: -260.458 where: short stacking energy: -107.164 Base-Backbone interact. energy: 0.365 local terms energy: -119.895136 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -25.557 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: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -368.387329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.387329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.387329 (E_RNA) where: Base-Base interactions energy: -239.404 where: short stacking energy: -99.664 Base-Backbone interact. energy: -0.069 local terms energy: -128.914522 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -28.090 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: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -238.395085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.395085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.395085 (E_RNA) where: Base-Base interactions energy: -137.538 where: short stacking energy: -85.091 Base-Backbone interact. energy: -0.108 local terms energy: -100.749281 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -13.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -134.837091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.837091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.837091 (E_RNA) where: Base-Base interactions energy: -47.200 where: short stacking energy: -46.289 Base-Backbone interact. energy: -1.067 local terms energy: -86.569984 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -1.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -130.298815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.298815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.298815 (E_RNA) where: Base-Base interactions energy: -52.995 where: short stacking energy: -34.407 Base-Backbone interact. energy: 1.526 local terms energy: -78.829961 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: 4.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -466.679212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.679212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.679212 (E_RNA) where: Base-Base interactions energy: -320.249 where: short stacking energy: -140.581 Base-Backbone interact. energy: -0.528 local terms energy: -145.902078 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -36.871 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: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -452.508954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.508954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.508954 (E_RNA) where: Base-Base interactions energy: -306.891 where: short stacking energy: -143.347 Base-Backbone interact. energy: -0.011 local terms energy: -145.606857 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -42.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -418.488574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.488574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.488574 (E_RNA) where: Base-Base interactions energy: -291.052 where: short stacking energy: -122.167 Base-Backbone interact. energy: -0.277 local terms energy: -127.160252 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -28.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -425.688175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.688175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.688175 (E_RNA) where: Base-Base interactions energy: -291.902 where: short stacking energy: -122.959 Base-Backbone interact. energy: -0.802 local terms energy: -132.984123 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -35.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -394.307333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.307333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.307333 (E_RNA) where: Base-Base interactions energy: -272.512 where: short stacking energy: -125.575 Base-Backbone interact. energy: -0.241 local terms energy: -121.554084 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -29.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -376.149706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.149706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.149706 (E_RNA) where: Base-Base interactions energy: -269.783 where: short stacking energy: -106.414 Base-Backbone interact. energy: -0.280 local terms energy: -106.086625 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -7.552 tors. eta vs tors. theta energy: -27.161 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: 121 Temperature: 1.200000 Total energy: -365.331635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.331635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.331635 (E_RNA) where: Base-Base interactions energy: -237.930 where: short stacking energy: -103.216 Base-Backbone interact. energy: -0.604 local terms energy: -126.797468 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -33.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -215.358415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.358415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.358415 (E_RNA) where: Base-Base interactions energy: -116.672 where: short stacking energy: -62.986 Base-Backbone interact. energy: 0.254 local terms energy: -98.939934 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -10.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -151.763206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.763206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.763206 (E_RNA) where: Base-Base interactions energy: -65.649 where: short stacking energy: -49.324 Base-Backbone interact. energy: 0.921 local terms energy: -87.034969 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -1.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -145.899658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.899658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.899658 (E_RNA) where: Base-Base interactions energy: -67.456 where: short stacking energy: -32.017 Base-Backbone interact. energy: -0.779 local terms energy: -77.664695 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: 3.063 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: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -472.096468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.096468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.096468 (E_RNA) where: Base-Base interactions energy: -324.336 where: short stacking energy: -147.876 Base-Backbone interact. energy: -0.953 local terms energy: -146.807657 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -41.913 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: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -447.628025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.628025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.628025 (E_RNA) where: Base-Base interactions energy: -296.252 where: short stacking energy: -142.856 Base-Backbone interact. energy: 1.864 local terms energy: -153.240693 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -38.668 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: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -432.149295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.149295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.149295 (E_RNA) where: Base-Base interactions energy: -296.672 where: short stacking energy: -125.629 Base-Backbone interact. energy: 1.346 local terms energy: -136.824073 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -408.830443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.830443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.830443 (E_RNA) where: Base-Base interactions energy: -275.691 where: short stacking energy: -131.135 Base-Backbone interact. energy: 0.528 local terms energy: -133.668199 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -33.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -378.026151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.026151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.026151 (E_RNA) where: Base-Base interactions energy: -259.938 where: short stacking energy: -114.341 Base-Backbone interact. energy: -0.110 local terms energy: -117.978375 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -31.853 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: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -367.162653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.162653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.162653 (E_RNA) where: Base-Base interactions energy: -246.145 where: short stacking energy: -120.908 Base-Backbone interact. energy: -0.265 local terms energy: -120.753076 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -6.510 tors. eta vs tors. theta energy: -39.663 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: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -353.399508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.399508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.399508 (E_RNA) where: Base-Base interactions energy: -244.438 where: short stacking energy: -103.413 Base-Backbone interact. energy: -0.050 local terms energy: -108.911485 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -25.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -225.375425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.375425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.375425 (E_RNA) where: Base-Base interactions energy: -135.561 where: short stacking energy: -58.730 Base-Backbone interact. energy: -0.237 local terms energy: -89.577053 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -2.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -139.924209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.924209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.924209 (E_RNA) where: Base-Base interactions energy: -53.495 where: short stacking energy: -51.345 Base-Backbone interact. energy: -0.303 local terms energy: -86.126778 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -7.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -133.605118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.605118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.605118 (E_RNA) where: Base-Base interactions energy: -50.146 where: short stacking energy: -21.434 Base-Backbone interact. energy: -0.167 local terms energy: -83.292490 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -13.626 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: 1.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -466.268957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.268957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.268957 (E_RNA) where: Base-Base interactions energy: -321.134 where: short stacking energy: -137.595 Base-Backbone interact. energy: 0.652 local terms energy: -145.787541 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -37.805 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: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -449.088551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.088551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.088551 (E_RNA) where: Base-Base interactions energy: -308.134 where: short stacking energy: -139.437 Base-Backbone interact. energy: -0.385 local terms energy: -140.568965 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -39.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -418.847448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.847448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.847448 (E_RNA) where: Base-Base interactions energy: -284.330 where: short stacking energy: -116.564 Base-Backbone interact. energy: -0.284 local terms energy: -134.233759 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -20.960 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: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -396.757589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.757589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.757589 (E_RNA) where: Base-Base interactions energy: -281.723 where: short stacking energy: -113.923 Base-Backbone interact. energy: 4.865 local terms energy: -119.900252 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -28.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -384.944592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.944592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.944592 (E_RNA) where: Base-Base interactions energy: -259.275 where: short stacking energy: -114.861 Base-Backbone interact. energy: -1.284 local terms energy: -124.385044 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -25.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -361.369265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.369265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.369265 (E_RNA) where: Base-Base interactions energy: -241.477 where: short stacking energy: -120.396 Base-Backbone interact. energy: 0.810 local terms energy: -120.701968 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -28.332 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: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -380.791427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.791427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.791427 (E_RNA) where: Base-Base interactions energy: -249.334 where: short stacking energy: -110.440 Base-Backbone interact. energy: 0.103 local terms energy: -131.560421 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -24.579 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: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -220.579244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.579244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.579244 (E_RNA) where: Base-Base interactions energy: -113.564 where: short stacking energy: -52.925 Base-Backbone interact. energy: 0.195 local terms energy: -107.209499 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -11.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -154.658294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.658294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.658294 (E_RNA) where: Base-Base interactions energy: -66.892 where: short stacking energy: -50.557 Base-Backbone interact. energy: 0.295 local terms energy: -88.061439 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -8.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -163.694172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.694172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.694172 (E_RNA) where: Base-Base interactions energy: -75.345 where: short stacking energy: -41.042 Base-Backbone interact. energy: 2.046 local terms energy: -90.395825 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -14.430 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: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -464.237991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.237991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.237991 (E_RNA) where: Base-Base interactions energy: -324.369 where: short stacking energy: -142.380 Base-Backbone interact. energy: -0.216 local terms energy: -139.653571 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -38.339 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: 124 Temperature: 0.950000 Total energy: -446.570163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.570163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.570163 (E_RNA) where: Base-Base interactions energy: -308.449 where: short stacking energy: -140.888 Base-Backbone interact. energy: 0.555 local terms energy: -138.676639 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -40.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -426.934692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.934692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.934692 (E_RNA) where: Base-Base interactions energy: -286.356 where: short stacking energy: -111.442 Base-Backbone interact. energy: -0.315 local terms energy: -140.263983 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -32.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -403.134780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.134780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.134780 (E_RNA) where: Base-Base interactions energy: -266.187 where: short stacking energy: -113.479 Base-Backbone interact. energy: -1.489 local terms energy: -135.458761 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -34.627 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: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -379.015601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.015601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.015601 (E_RNA) where: Base-Base interactions energy: -253.061 where: short stacking energy: -110.129 Base-Backbone interact. energy: -0.461 local terms energy: -125.493935 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -30.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -363.348222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.348222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.348222 (E_RNA) where: Base-Base interactions energy: -241.652 where: short stacking energy: -119.902 Base-Backbone interact. energy: -0.125 local terms energy: -121.571575 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -33.856 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: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -378.175784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.175784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.175784 (E_RNA) where: Base-Base interactions energy: -255.532 where: short stacking energy: -110.136 Base-Backbone interact. energy: 1.378 local terms energy: -124.021713 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -28.266 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: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -227.367901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.367901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.367901 (E_RNA) where: Base-Base interactions energy: -125.591 where: short stacking energy: -79.746 Base-Backbone interact. energy: -0.042 local terms energy: -101.734476 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -13.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -165.012656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.012656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.012656 (E_RNA) where: Base-Base interactions energy: -74.192 where: short stacking energy: -36.396 Base-Backbone interact. energy: -1.685 local terms energy: -89.135643 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -2.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -143.827140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.827140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.827140 (E_RNA) where: Base-Base interactions energy: -64.094 where: short stacking energy: -57.733 Base-Backbone interact. energy: -0.599 local terms energy: -79.134177 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: 0.724 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: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -467.059308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.059308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.059308 (E_RNA) where: Base-Base interactions energy: -325.064 where: short stacking energy: -147.328 Base-Backbone interact. energy: -0.126 local terms energy: -141.868961 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -40.282 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: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -452.576399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.576399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.576399 (E_RNA) where: Base-Base interactions energy: -305.759 where: short stacking energy: -135.506 Base-Backbone interact. energy: -0.348 local terms energy: -146.469400 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -20.111 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: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -420.352831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.352831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.352831 (E_RNA) where: Base-Base interactions energy: -298.706 where: short stacking energy: -121.057 Base-Backbone interact. energy: -0.290 local terms energy: -121.356842 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -32.383 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: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -409.336033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.336033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.336033 (E_RNA) where: Base-Base interactions energy: -283.301 where: short stacking energy: -125.637 Base-Backbone interact. energy: -0.484 local terms energy: -125.550587 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -30.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -386.548130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.548130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.548130 (E_RNA) where: Base-Base interactions energy: -260.955 where: short stacking energy: -112.378 Base-Backbone interact. energy: -1.652 local terms energy: -123.941362 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -32.816 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: 125 Temperature: 1.150000 Total energy: -380.939953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.939953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.939953 (E_RNA) where: Base-Base interactions energy: -260.595 where: short stacking energy: -101.504 Base-Backbone interact. energy: 2.523 local terms energy: -122.868184 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -21.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -330.630328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.630328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.630328 (E_RNA) where: Base-Base interactions energy: -210.707 where: short stacking energy: -106.825 Base-Backbone interact. energy: -0.346 local terms energy: -119.577467 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -22.500 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: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -297.736205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.736205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.736205 (E_RNA) where: Base-Base interactions energy: -180.068 where: short stacking energy: -92.137 Base-Backbone interact. energy: 0.200 local terms energy: -117.867951 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -29.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -154.051538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.051538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.051538 (E_RNA) where: Base-Base interactions energy: -84.823 where: short stacking energy: -23.217 Base-Backbone interact. energy: 1.695 local terms energy: -70.923488 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -13.290 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: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -126.046606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.046606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.046606 (E_RNA) where: Base-Base interactions energy: -38.003 where: short stacking energy: -22.156 Base-Backbone interact. energy: -0.738 local terms energy: -87.305448 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: 3.832 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: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -481.092311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.092311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.092311 (E_RNA) where: Base-Base interactions energy: -330.401 where: short stacking energy: -151.615 Base-Backbone interact. energy: -0.104 local terms energy: -150.587189 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -447.826450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.826450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.826450 (E_RNA) where: Base-Base interactions energy: -301.202 where: short stacking energy: -137.272 Base-Backbone interact. energy: -0.022 local terms energy: -146.603082 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -40.008 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: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -397.743409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.743409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.743409 (E_RNA) where: Base-Base interactions energy: -264.652 where: short stacking energy: -122.401 Base-Backbone interact. energy: -0.016 local terms energy: -133.075088 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -393.161911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.161911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.161911 (E_RNA) where: Base-Base interactions energy: -266.475 where: short stacking energy: -113.115 Base-Backbone interact. energy: 0.031 local terms energy: -126.717742 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -34.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -405.135628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.135628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.135628 (E_RNA) where: Base-Base interactions energy: -269.080 where: short stacking energy: -117.829 Base-Backbone interact. energy: -0.003 local terms energy: -136.052869 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -349.616285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.616285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.616285 (E_RNA) where: Base-Base interactions energy: -238.741 where: short stacking energy: -101.256 Base-Backbone interact. energy: -0.311 local terms energy: -110.564756 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -24.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -317.775068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.775068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.775068 (E_RNA) where: Base-Base interactions energy: -206.023 where: short stacking energy: -81.757 Base-Backbone interact. energy: -0.901 local terms energy: -110.851263 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -17.699 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: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -288.599638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.599638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.599638 (E_RNA) where: Base-Base interactions energy: -182.005 where: short stacking energy: -83.378 Base-Backbone interact. energy: -0.379 local terms energy: -106.215446 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -20.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -140.429988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.429988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.429988 (E_RNA) where: Base-Base interactions energy: -64.277 where: short stacking energy: -47.590 Base-Backbone interact. energy: -0.526 local terms energy: -75.627511 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -2.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -128.526876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.526876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.526876 (E_RNA) where: Base-Base interactions energy: -48.760 where: short stacking energy: -47.906 Base-Backbone interact. energy: -0.334 local terms energy: -79.432743 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: 1.567 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: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -476.002972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.002972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.002972 (E_RNA) where: Base-Base interactions energy: -322.967 where: short stacking energy: -141.886 Base-Backbone interact. energy: -0.879 local terms energy: -152.157012 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -446.121599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.121599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.121599 (E_RNA) where: Base-Base interactions energy: -308.675 where: short stacking energy: -135.026 Base-Backbone interact. energy: -0.047 local terms energy: -137.399638 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -40.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -408.173438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.173438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.173438 (E_RNA) where: Base-Base interactions energy: -279.086 where: short stacking energy: -126.181 Base-Backbone interact. energy: 0.120 local terms energy: -129.207443 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -30.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -407.534581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.534581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.534581 (E_RNA) where: Base-Base interactions energy: -281.335 where: short stacking energy: -115.293 Base-Backbone interact. energy: -0.989 local terms energy: -125.210420 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -32.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -405.137399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.137399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.137399 (E_RNA) where: Base-Base interactions energy: -264.597 where: short stacking energy: -125.229 Base-Backbone interact. energy: -0.020 local terms energy: -140.520742 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -19.542 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: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -350.008708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.008708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.008708 (E_RNA) where: Base-Base interactions energy: -226.659 where: short stacking energy: -113.163 Base-Backbone interact. energy: 0.753 local terms energy: -124.102528 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -19.458 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: 127 Temperature: 1.200000 Total energy: -361.724397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.724397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.724397 (E_RNA) where: Base-Base interactions energy: -249.242 where: short stacking energy: -106.424 Base-Backbone interact. energy: 2.499 local terms energy: -114.981453 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -24.638 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: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -264.245671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.245671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.245671 (E_RNA) where: Base-Base interactions energy: -161.524 where: short stacking energy: -76.002 Base-Backbone interact. energy: -0.227 local terms energy: -102.494241 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -8.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -140.063457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.063457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.063457 (E_RNA) where: Base-Base interactions energy: -54.377 where: short stacking energy: -40.303 Base-Backbone interact. energy: -0.455 local terms energy: -85.231615 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -17.674 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: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -125.196304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.196304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.196304 (E_RNA) where: Base-Base interactions energy: -49.858 where: short stacking energy: -37.759 Base-Backbone interact. energy: 0.809 local terms energy: -76.147206 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -0.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -456.994364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.994364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.994364 (E_RNA) where: Base-Base interactions energy: -304.875 where: short stacking energy: -138.988 Base-Backbone interact. energy: -0.490 local terms energy: -151.629423 where: bonds (distance) C4'-P energy: -32.666 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -462.007360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.007360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.007360 (E_RNA) where: Base-Base interactions energy: -323.477 where: short stacking energy: -144.572 Base-Backbone interact. energy: -0.064 local terms energy: -138.466320 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -43.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -400.671639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.671639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.671639 (E_RNA) where: Base-Base interactions energy: -282.238 where: short stacking energy: -115.073 Base-Backbone interact. energy: 0.683 local terms energy: -119.116448 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -24.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -411.832043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.832043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.832043 (E_RNA) where: Base-Base interactions energy: -281.861 where: short stacking energy: -120.484 Base-Backbone interact. energy: -0.077 local terms energy: -129.893937 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -30.621 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: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -381.420265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.420265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.420265 (E_RNA) where: Base-Base interactions energy: -253.600 where: short stacking energy: -113.367 Base-Backbone interact. energy: -0.182 local terms energy: -127.637634 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -21.304 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: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -351.619177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.619177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.619177 (E_RNA) where: Base-Base interactions energy: -234.362 where: short stacking energy: -109.637 Base-Backbone interact. energy: -0.031 local terms energy: -117.226609 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -27.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -307.431025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.431025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.431025 (E_RNA) where: Base-Base interactions energy: -181.800 where: short stacking energy: -86.888 Base-Backbone interact. energy: -0.875 local terms energy: -124.755501 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -20.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -351.600755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.600755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.600755 (E_RNA) where: Base-Base interactions energy: -254.239 where: short stacking energy: -106.206 Base-Backbone interact. energy: -0.319 local terms energy: -97.042712 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -24.715 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: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -129.797020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.797020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.797020 (E_RNA) where: Base-Base interactions energy: -47.444 where: short stacking energy: -47.360 Base-Backbone interact. energy: 0.326 local terms energy: -82.678988 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -4.131 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: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -138.197205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.197205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.197205 (E_RNA) where: Base-Base interactions energy: -48.324 where: short stacking energy: -41.956 Base-Backbone interact. energy: 0.550 local terms energy: -90.423706 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -0.803 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: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -448.227527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.227527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.227527 (E_RNA) where: Base-Base interactions energy: -309.800 where: short stacking energy: -139.665 Base-Backbone interact. energy: -0.054 local terms energy: -138.373350 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -40.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -478.007431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.007431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.007431 (E_RNA) where: Base-Base interactions energy: -326.456 where: short stacking energy: -145.158 Base-Backbone interact. energy: -0.829 local terms energy: -150.721702 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -36.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -412.357668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.357668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.357668 (E_RNA) where: Base-Base interactions energy: -292.698 where: short stacking energy: -110.989 Base-Backbone interact. energy: 1.199 local terms energy: -120.857966 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -26.202 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: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -401.090440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.090440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.090440 (E_RNA) where: Base-Base interactions energy: -263.147 where: short stacking energy: -122.877 Base-Backbone interact. energy: -0.201 local terms energy: -137.742125 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -35.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -380.825179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.825179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.825179 (E_RNA) where: Base-Base interactions energy: -261.718 where: short stacking energy: -125.897 Base-Backbone interact. energy: -1.688 local terms energy: -117.419907 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -28.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -367.237546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.237546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.237546 (E_RNA) where: Base-Base interactions energy: -240.130 where: short stacking energy: -117.506 Base-Backbone interact. energy: -1.662 local terms energy: -125.445414 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -29.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -300.492353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.492353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.492353 (E_RNA) where: Base-Base interactions energy: -184.502 where: short stacking energy: -91.571 Base-Backbone interact. energy: 1.027 local terms energy: -117.017176 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -20.755 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: 129 Temperature: 1.250000 Total energy: -329.899641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.899641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.899641 (E_RNA) where: Base-Base interactions energy: -223.688 where: short stacking energy: -100.109 Base-Backbone interact. energy: -0.661 local terms energy: -105.550421 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -10.813 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: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -167.564784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.564784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.564784 (E_RNA) where: Base-Base interactions energy: -69.192 where: short stacking energy: -40.460 Base-Backbone interact. energy: -0.360 local terms energy: -98.012768 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -1.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -127.163754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.163754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.163754 (E_RNA) where: Base-Base interactions energy: -50.555 where: short stacking energy: -50.555 Base-Backbone interact. energy: -0.191 local terms energy: -76.417077 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -15.160 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: -7.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -482.526808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.526808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.526808 (E_RNA) where: Base-Base interactions energy: -329.369 where: short stacking energy: -146.293 Base-Backbone interact. energy: -0.466 local terms energy: -152.691639 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -23.707 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: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -462.231703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.231703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.231703 (E_RNA) where: Base-Base interactions energy: -316.728 where: short stacking energy: -152.567 Base-Backbone interact. energy: -0.214 local terms energy: -145.290162 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -422.736675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.736675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.736675 (E_RNA) where: Base-Base interactions energy: -286.845 where: short stacking energy: -124.209 Base-Backbone interact. energy: -0.431 local terms energy: -135.460506 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -30.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -397.984516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.984516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.984516 (E_RNA) where: Base-Base interactions energy: -280.687 where: short stacking energy: -107.934 Base-Backbone interact. energy: 2.027 local terms energy: -119.324180 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -28.841 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: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -369.835220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.835220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.835220 (E_RNA) where: Base-Base interactions energy: -236.885 where: short stacking energy: -107.166 Base-Backbone interact. energy: 0.125 local terms energy: -133.074949 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -32.120 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: 130 Temperature: 1.150000 Total energy: -327.610065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.610065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.610065 (E_RNA) where: Base-Base interactions energy: -217.519 where: short stacking energy: -87.200 Base-Backbone interact. energy: -0.102 local terms energy: -109.988625 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -23.525 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: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -348.642766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.642766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.642766 (E_RNA) where: Base-Base interactions energy: -229.177 where: short stacking energy: -106.647 Base-Backbone interact. energy: 2.029 local terms energy: -121.494269 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -32.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -297.775000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.775000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.775000 (E_RNA) where: Base-Base interactions energy: -190.734 where: short stacking energy: -92.725 Base-Backbone interact. energy: -0.477 local terms energy: -106.563661 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -22.588 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: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -148.711879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.711879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.711879 (E_RNA) where: Base-Base interactions energy: -64.495 where: short stacking energy: -44.614 Base-Backbone interact. energy: -2.271 local terms energy: -81.945763 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -8.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -185.945598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.945598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.945598 (E_RNA) where: Base-Base interactions energy: -91.867 where: short stacking energy: -45.838 Base-Backbone interact. energy: -0.330 local terms energy: -93.748179 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -1.109 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: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -473.007486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.007486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.007486 (E_RNA) where: Base-Base interactions energy: -325.259 where: short stacking energy: -146.915 Base-Backbone interact. energy: -0.180 local terms energy: -147.568705 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -41.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -449.005145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.005145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.005145 (E_RNA) where: Base-Base interactions energy: -304.212 where: short stacking energy: -136.272 Base-Backbone interact. energy: -0.751 local terms energy: -144.042927 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -40.526 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: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -414.321709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.321709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.321709 (E_RNA) where: Base-Base interactions energy: -276.545 where: short stacking energy: -121.879 Base-Backbone interact. energy: -0.167 local terms energy: -137.609626 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -32.088 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: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -415.187514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.187514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.187514 (E_RNA) where: Base-Base interactions energy: -279.285 where: short stacking energy: -130.847 Base-Backbone interact. energy: -0.113 local terms energy: -135.788999 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -37.939 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: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -361.195371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.195371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.195371 (E_RNA) where: Base-Base interactions energy: -222.119 where: short stacking energy: -105.315 Base-Backbone interact. energy: -0.950 local terms energy: -138.126445 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -34.802 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: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -388.653058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.653058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.653058 (E_RNA) where: Base-Base interactions energy: -249.437 where: short stacking energy: -123.028 Base-Backbone interact. energy: -0.099 local terms energy: -139.116172 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -34.799 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: 131 Temperature: 1.200000 Total energy: -359.822768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.822768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.822768 (E_RNA) where: Base-Base interactions energy: -240.875 where: short stacking energy: -108.669 Base-Backbone interact. energy: -0.073 local terms energy: -118.874826 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -29.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -285.158597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.158597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.158597 (E_RNA) where: Base-Base interactions energy: -179.578 where: short stacking energy: -84.530 Base-Backbone interact. energy: -0.578 local terms energy: -105.002135 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -16.876 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: 9, replica: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -142.138200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.138200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.138200 (E_RNA) where: Base-Base interactions energy: -57.651 where: short stacking energy: -58.151 Base-Backbone interact. energy: -0.160 local terms energy: -84.327725 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -7.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -241.124503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.124503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.124503 (E_RNA) where: Base-Base interactions energy: -142.280 where: short stacking energy: -83.814 Base-Backbone interact. energy: 0.816 local terms energy: -99.660135 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -13.003 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: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -453.454006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.454006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.454006 (E_RNA) where: Base-Base interactions energy: -306.321 where: short stacking energy: -146.822 Base-Backbone interact. energy: -0.072 local terms energy: -147.061121 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -22.874 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: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -465.338341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.338341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.338341 (E_RNA) where: Base-Base interactions energy: -322.361 where: short stacking energy: -133.589 Base-Backbone interact. energy: -0.579 local terms energy: -142.397869 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -36.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -415.151114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.151114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.151114 (E_RNA) where: Base-Base interactions energy: -277.775 where: short stacking energy: -116.330 Base-Backbone interact. energy: -0.295 local terms energy: -137.080489 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -32.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -407.136701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.136701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.136701 (E_RNA) where: Base-Base interactions energy: -277.214 where: short stacking energy: -113.301 Base-Backbone interact. energy: -0.177 local terms energy: -129.745140 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -31.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -373.334493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.334493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.334493 (E_RNA) where: Base-Base interactions energy: -237.173 where: short stacking energy: -105.919 Base-Backbone interact. energy: -0.310 local terms energy: -135.851357 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -387.017369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.017369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.017369 (E_RNA) where: Base-Base interactions energy: -242.845 where: short stacking energy: -123.184 Base-Backbone interact. energy: 2.112 local terms energy: -146.283598 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -357.427414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.427414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.427414 (E_RNA) where: Base-Base interactions energy: -238.792 where: short stacking energy: -93.181 Base-Backbone interact. energy: -0.288 local terms energy: -118.347086 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -26.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -270.711765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.711765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.711765 (E_RNA) where: Base-Base interactions energy: -178.732 where: short stacking energy: -69.560 Base-Backbone interact. energy: -0.679 local terms energy: -91.301262 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -11.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -222.864115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.864115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.864115 (E_RNA) where: Base-Base interactions energy: -126.642 where: short stacking energy: -65.001 Base-Backbone interact. energy: -0.236 local terms energy: -95.985569 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -13.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -139.651501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.651501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.651501 (E_RNA) where: Base-Base interactions energy: -64.642 where: short stacking energy: -53.605 Base-Backbone interact. energy: 0.072 local terms energy: -75.081952 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: 2.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -454.612805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.612805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.612805 (E_RNA) where: Base-Base interactions energy: -300.324 where: short stacking energy: -147.727 Base-Backbone interact. energy: 0.116 local terms energy: -154.405056 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -41.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -447.337523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.337523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.337523 (E_RNA) where: Base-Base interactions energy: -305.365 where: short stacking energy: -134.286 Base-Backbone interact. energy: -0.118 local terms energy: -141.854178 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -20.558 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: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -436.775578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.775578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.775578 (E_RNA) where: Base-Base interactions energy: -294.783 where: short stacking energy: -130.836 Base-Backbone interact. energy: -1.179 local terms energy: -140.813820 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -37.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -390.642897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.642897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.642897 (E_RNA) where: Base-Base interactions energy: -265.321 where: short stacking energy: -121.961 Base-Backbone interact. energy: -0.012 local terms energy: -125.310552 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -36.511 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: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -361.774168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.774168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.774168 (E_RNA) where: Base-Base interactions energy: -242.181 where: short stacking energy: -103.519 Base-Backbone interact. energy: -1.376 local terms energy: -118.217473 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -26.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -377.513732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.513732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.513732 (E_RNA) where: Base-Base interactions energy: -244.024 where: short stacking energy: -116.596 Base-Backbone interact. energy: -0.058 local terms energy: -133.431552 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -32.504 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: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -366.272099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.272099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.272099 (E_RNA) where: Base-Base interactions energy: -243.462 where: short stacking energy: -108.372 Base-Backbone interact. energy: -0.802 local terms energy: -122.008394 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -25.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -267.516397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.516397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.516397 (E_RNA) where: Base-Base interactions energy: -158.144 where: short stacking energy: -79.680 Base-Backbone interact. energy: -0.068 local terms energy: -109.305079 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -11.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -234.098660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.098660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.098660 (E_RNA) where: Base-Base interactions energy: -134.770 where: short stacking energy: -72.421 Base-Backbone interact. energy: -0.406 local terms energy: -98.922759 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -6.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -131.428131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.428131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.428131 (E_RNA) where: Base-Base interactions energy: -49.612 where: short stacking energy: -40.030 Base-Backbone interact. energy: -0.573 local terms energy: -81.243397 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: 0.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -457.686150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.686150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.686150 (E_RNA) where: Base-Base interactions energy: -307.727 where: short stacking energy: -147.516 Base-Backbone interact. energy: -0.201 local terms energy: -149.758991 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -41.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -454.143553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.143553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.143553 (E_RNA) where: Base-Base interactions energy: -304.990 where: short stacking energy: -149.270 Base-Backbone interact. energy: -0.243 local terms energy: -148.909956 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -399.421625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.421625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.421625 (E_RNA) where: Base-Base interactions energy: -272.122 where: short stacking energy: -99.302 Base-Backbone interact. energy: -0.503 local terms energy: -126.796272 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -26.650 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: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -413.808422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.808422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.808422 (E_RNA) where: Base-Base interactions energy: -271.419 where: short stacking energy: -124.757 Base-Backbone interact. energy: -0.213 local terms energy: -142.175891 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -35.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -396.161536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.161536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.161536 (E_RNA) where: Base-Base interactions energy: -268.143 where: short stacking energy: -117.541 Base-Backbone interact. energy: -0.595 local terms energy: -127.423019 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -30.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -358.952205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.952205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.952205 (E_RNA) where: Base-Base interactions energy: -230.714 where: short stacking energy: -106.353 Base-Backbone interact. energy: -1.077 local terms energy: -127.161119 where: bonds (distance) C4'-P energy: -31.853 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -29.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -356.606948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.606948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.606948 (E_RNA) where: Base-Base interactions energy: -230.057 where: short stacking energy: -94.567 Base-Backbone interact. energy: -0.089 local terms energy: -126.460935 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -21.151 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: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -270.001138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.001138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.001138 (E_RNA) where: Base-Base interactions energy: -172.029 where: short stacking energy: -81.389 Base-Backbone interact. energy: -1.046 local terms energy: -96.926766 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: -12.533 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: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -220.232297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.232297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.232297 (E_RNA) where: Base-Base interactions energy: -119.939 where: short stacking energy: -47.222 Base-Backbone interact. energy: -1.566 local terms energy: -98.727924 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -8.858 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: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -132.416276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.416276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.416276 (E_RNA) where: Base-Base interactions energy: -45.387 where: short stacking energy: -23.582 Base-Backbone interact. energy: -0.130 local terms energy: -86.899268 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -11.929 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: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -453.739274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.739274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.739274 (E_RNA) where: Base-Base interactions energy: -314.305 where: short stacking energy: -138.921 Base-Backbone interact. energy: -0.214 local terms energy: -139.219494 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -21.261 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: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -453.481497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.481497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.481497 (E_RNA) where: Base-Base interactions energy: -304.256 where: short stacking energy: -145.279 Base-Backbone interact. energy: -0.004 local terms energy: -149.221585 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -44.901 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: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -416.089781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.089781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.089781 (E_RNA) where: Base-Base interactions energy: -278.885 where: short stacking energy: -116.550 Base-Backbone interact. energy: -0.479 local terms energy: -136.724885 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -411.917004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.917004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.917004 (E_RNA) where: Base-Base interactions energy: -282.219 where: short stacking energy: -137.927 Base-Backbone interact. energy: -0.034 local terms energy: -129.664133 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -375.216425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.216425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.216425 (E_RNA) where: Base-Base interactions energy: -256.597 where: short stacking energy: -112.947 Base-Backbone interact. energy: -0.856 local terms energy: -117.762712 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -23.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -349.618444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.618444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.618444 (E_RNA) where: Base-Base interactions energy: -230.970 where: short stacking energy: -104.899 Base-Backbone interact. energy: -0.150 local terms energy: -118.499293 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -31.142 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: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -349.494425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.494425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.494425 (E_RNA) where: Base-Base interactions energy: -245.834 where: short stacking energy: -104.028 Base-Backbone interact. energy: -0.624 local terms energy: -103.036295 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -23.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -274.800680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.800680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.800680 (E_RNA) where: Base-Base interactions energy: -172.464 where: short stacking energy: -88.557 Base-Backbone interact. energy: 0.032 local terms energy: -102.368586 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -12.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -218.262355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.262355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.262355 (E_RNA) where: Base-Base interactions energy: -119.760 where: short stacking energy: -58.503 Base-Backbone interact. energy: -0.451 local terms energy: -98.051333 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -11.563 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: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -125.002272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.002272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.002272 (E_RNA) where: Base-Base interactions energy: -46.065 where: short stacking energy: -21.153 Base-Backbone interact. energy: -2.324 local terms energy: -76.612669 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -4.720 tors. eta vs tors. theta energy: -0.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -478.212537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.212537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.212537 (E_RNA) where: Base-Base interactions energy: -323.187 where: short stacking energy: -158.594 Base-Backbone interact. energy: -0.010 local terms energy: -155.015570 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -446.123111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.123111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.123111 (E_RNA) where: Base-Base interactions energy: -307.161 where: short stacking energy: -124.235 Base-Backbone interact. energy: -0.107 local terms energy: -138.854958 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -408.285098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.285098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.285098 (E_RNA) where: Base-Base interactions energy: -272.932 where: short stacking energy: -114.031 Base-Backbone interact. energy: -0.544 local terms energy: -134.808563 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -31.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -400.946783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.946783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.946783 (E_RNA) where: Base-Base interactions energy: -255.538 where: short stacking energy: -124.238 Base-Backbone interact. energy: -0.246 local terms energy: -145.163009 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -37.781 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: 5, replica: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -379.526047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.526047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.526047 (E_RNA) where: Base-Base interactions energy: -248.262 where: short stacking energy: -120.707 Base-Backbone interact. energy: 1.565 local terms energy: -132.829820 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -38.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -368.489909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.489909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.489909 (E_RNA) where: Base-Base interactions energy: -242.456 where: short stacking energy: -108.183 Base-Backbone interact. energy: -0.577 local terms energy: -125.456350 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -28.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -350.939674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.939674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.939674 (E_RNA) where: Base-Base interactions energy: -232.366 where: short stacking energy: -104.589 Base-Backbone interact. energy: -0.118 local terms energy: -118.456058 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -22.267 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: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -273.416720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.416720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.416720 (E_RNA) where: Base-Base interactions energy: -158.122 where: short stacking energy: -79.989 Base-Backbone interact. energy: -0.295 local terms energy: -114.998945 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -20.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -232.013837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.013837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.013837 (E_RNA) where: Base-Base interactions energy: -139.136 where: short stacking energy: -72.070 Base-Backbone interact. energy: 0.413 local terms energy: -93.290764 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -10.525 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: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -141.814967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.814967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.814967 (E_RNA) where: Base-Base interactions energy: -63.442 where: short stacking energy: -27.999 Base-Backbone interact. energy: 0.048 local terms energy: -78.421256 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -5.981 tors. eta vs tors. theta energy: 6.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -465.806657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.806657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.806657 (E_RNA) where: Base-Base interactions energy: -307.450 where: short stacking energy: -159.273 Base-Backbone interact. energy: -0.026 local terms energy: -158.330262 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -460.045154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.045154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.045154 (E_RNA) where: Base-Base interactions energy: -315.610 where: short stacking energy: -141.500 Base-Backbone interact. energy: -0.552 local terms energy: -143.882620 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -42.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -404.905561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.905561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.905561 (E_RNA) where: Base-Base interactions energy: -275.818 where: short stacking energy: -119.782 Base-Backbone interact. energy: 1.443 local terms energy: -130.530268 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -36.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -384.583661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.583661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.583661 (E_RNA) where: Base-Base interactions energy: -245.779 where: short stacking energy: -110.187 Base-Backbone interact. energy: 0.044 local terms energy: -138.848194 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -33.912 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: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -397.351465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.351465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.351465 (E_RNA) where: Base-Base interactions energy: -265.572 where: short stacking energy: -122.509 Base-Backbone interact. energy: -0.165 local terms energy: -131.614793 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -32.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -386.671460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.671460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.671460 (E_RNA) where: Base-Base interactions energy: -252.940 where: short stacking energy: -111.146 Base-Backbone interact. energy: -1.002 local terms energy: -132.729538 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -17.977 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: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -384.217788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.217788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.217788 (E_RNA) where: Base-Base interactions energy: -254.678 where: short stacking energy: -120.139 Base-Backbone interact. energy: -0.115 local terms energy: -129.424553 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -29.636 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: 137 Temperature: 1.250000 Total energy: -241.550038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.550038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.550038 (E_RNA) where: Base-Base interactions energy: -137.063 where: short stacking energy: -82.277 Base-Backbone interact. energy: -0.127 local terms energy: -104.359984 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -16.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -256.082017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.082017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.082017 (E_RNA) where: Base-Base interactions energy: -160.822 where: short stacking energy: -75.481 Base-Backbone interact. energy: -0.356 local terms energy: -94.904750 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -9.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -132.741846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.741846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.741846 (E_RNA) where: Base-Base interactions energy: -58.991 where: short stacking energy: -34.898 Base-Backbone interact. energy: -0.939 local terms energy: -72.811330 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -7.784 tors. eta vs tors. theta energy: 8.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -463.278493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.278493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.278493 (E_RNA) where: Base-Base interactions energy: -314.920 where: short stacking energy: -123.798 Base-Backbone interact. energy: -1.794 local terms energy: -146.564176 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -41.328 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: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -460.864626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.864626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.864626 (E_RNA) where: Base-Base interactions energy: -307.829 where: short stacking energy: -150.546 Base-Backbone interact. energy: -0.090 local terms energy: -152.945365 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -414.153292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.153292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.153292 (E_RNA) where: Base-Base interactions energy: -276.059 where: short stacking energy: -126.036 Base-Backbone interact. energy: -1.170 local terms energy: -136.924407 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -18.283 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: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -392.217157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.217157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.217157 (E_RNA) where: Base-Base interactions energy: -251.922 where: short stacking energy: -127.857 Base-Backbone interact. energy: -0.005 local terms energy: -140.289812 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -379.880131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.880131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.880131 (E_RNA) where: Base-Base interactions energy: -260.201 where: short stacking energy: -114.926 Base-Backbone interact. energy: -0.314 local terms energy: -119.364960 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -18.693 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: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -387.181123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.181123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.181123 (E_RNA) where: Base-Base interactions energy: -259.284 where: short stacking energy: -109.198 Base-Backbone interact. energy: -0.672 local terms energy: -127.225045 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -30.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -378.203167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.203167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.203167 (E_RNA) where: Base-Base interactions energy: -256.434 where: short stacking energy: -118.798 Base-Backbone interact. energy: -0.090 local terms energy: -121.678742 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -25.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -249.903268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.903268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.903268 (E_RNA) where: Base-Base interactions energy: -141.776 where: short stacking energy: -58.133 Base-Backbone interact. energy: -0.160 local terms energy: -107.967399 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -17.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -146.841600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.841600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.841600 (E_RNA) where: Base-Base interactions energy: -65.173 where: short stacking energy: -64.881 Base-Backbone interact. energy: -0.305 local terms energy: -81.363280 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -12.891 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -11.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -246.142500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.142500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.142500 (E_RNA) where: Base-Base interactions energy: -158.484 where: short stacking energy: -63.681 Base-Backbone interact. energy: -0.491 local terms energy: -87.167461 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -13.698 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: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -463.759439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.759439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.759439 (E_RNA) where: Base-Base interactions energy: -311.597 where: short stacking energy: -139.325 Base-Backbone interact. energy: -0.512 local terms energy: -151.649929 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -24.857 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: 2, replica: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -448.555457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.555457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.555457 (E_RNA) where: Base-Base interactions energy: -310.052 where: short stacking energy: -132.888 Base-Backbone interact. energy: -0.060 local terms energy: -138.443089 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -19.464 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: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -413.765843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.765843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.765843 (E_RNA) where: Base-Base interactions energy: -271.928 where: short stacking energy: -119.618 Base-Backbone interact. energy: -0.832 local terms energy: -141.006086 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -31.531 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: 139 Temperature: 1.050000 Total energy: -376.325982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.325982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.325982 (E_RNA) where: Base-Base interactions energy: -252.161 where: short stacking energy: -116.498 Base-Backbone interact. energy: 2.618 local terms energy: -126.783452 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -37.014 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: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -374.359025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.359025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.359025 (E_RNA) where: Base-Base interactions energy: -246.580 where: short stacking energy: -111.239 Base-Backbone interact. energy: 3.046 local terms energy: -130.825154 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -20.364 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: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -378.219371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.219371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.219371 (E_RNA) where: Base-Base interactions energy: -255.493 where: short stacking energy: -129.713 Base-Backbone interact. energy: -0.593 local terms energy: -122.132690 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -34.916 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: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -373.678534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.678534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.678534 (E_RNA) where: Base-Base interactions energy: -255.132 where: short stacking energy: -112.058 Base-Backbone interact. energy: -0.151 local terms energy: -118.395038 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -27.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -267.090196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.090196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.090196 (E_RNA) where: Base-Base interactions energy: -143.361 where: short stacking energy: -80.489 Base-Backbone interact. energy: -0.123 local terms energy: -123.605462 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -23.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -150.614611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.614611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.614611 (E_RNA) where: Base-Base interactions energy: -64.992 where: short stacking energy: -49.966 Base-Backbone interact. energy: -0.273 local terms energy: -85.349716 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: 0.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -218.556041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.556041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.556041 (E_RNA) where: Base-Base interactions energy: -132.917 where: short stacking energy: -70.082 Base-Backbone interact. energy: -0.048 local terms energy: -85.591175 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -8.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -473.005010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.005010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.005010 (E_RNA) where: Base-Base interactions energy: -320.235 where: short stacking energy: -136.188 Base-Backbone interact. energy: -0.759 local terms energy: -152.010993 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -40.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -449.701219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.701219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.701219 (E_RNA) where: Base-Base interactions energy: -316.477 where: short stacking energy: -144.474 Base-Backbone interact. energy: 1.885 local terms energy: -135.108927 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -40.608 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: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -418.540939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.540939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.540939 (E_RNA) where: Base-Base interactions energy: -268.726 where: short stacking energy: -117.212 Base-Backbone interact. energy: -0.355 local terms energy: -149.460564 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -39.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -386.103697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.103697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.103697 (E_RNA) where: Base-Base interactions energy: -260.393 where: short stacking energy: -106.582 Base-Backbone interact. energy: -0.145 local terms energy: -125.566029 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -24.230 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: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -376.868677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.868677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.868677 (E_RNA) where: Base-Base interactions energy: -250.609 where: short stacking energy: -111.095 Base-Backbone interact. energy: -0.197 local terms energy: -126.063045 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -29.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -360.793150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.793150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.793150 (E_RNA) where: Base-Base interactions energy: -233.111 where: short stacking energy: -125.334 Base-Backbone interact. energy: -0.333 local terms energy: -127.349327 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -30.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -361.291717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.291717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.291717 (E_RNA) where: Base-Base interactions energy: -241.756 where: short stacking energy: -104.672 Base-Backbone interact. energy: -0.701 local terms energy: -118.834713 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -29.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -256.233305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.233305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.233305 (E_RNA) where: Base-Base interactions energy: -156.463 where: short stacking energy: -96.815 Base-Backbone interact. energy: -0.415 local terms energy: -99.355319 where: bonds (distance) C4'-P energy: -11.403 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -24.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -223.395168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.395168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.395168 (E_RNA) where: Base-Base interactions energy: -140.376 where: short stacking energy: -53.734 Base-Backbone interact. energy: 2.508 local terms energy: -85.526910 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -3.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -140.509646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.509646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.509646 (E_RNA) where: Base-Base interactions energy: -59.843 where: short stacking energy: -44.019 Base-Backbone interact. energy: 0.013 local terms energy: -80.680286 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: 1.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -475.936359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.936359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.936359 (E_RNA) where: Base-Base interactions energy: -328.599 where: short stacking energy: -147.393 Base-Backbone interact. energy: -0.101 local terms energy: -147.235969 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -20.005 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: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -449.257377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.257377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.257377 (E_RNA) where: Base-Base interactions energy: -304.106 where: short stacking energy: -136.914 Base-Backbone interact. energy: -0.269 local terms energy: -144.882049 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -46.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -416.047179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.047179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.047179 (E_RNA) where: Base-Base interactions energy: -280.307 where: short stacking energy: -129.153 Base-Backbone interact. energy: -0.862 local terms energy: -134.878798 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -10.070 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: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -387.400589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.400589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.400589 (E_RNA) where: Base-Base interactions energy: -265.637 where: short stacking energy: -118.932 Base-Backbone interact. energy: -1.516 local terms energy: -120.246938 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -27.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -403.012713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.012713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.012713 (E_RNA) where: Base-Base interactions energy: -263.973 where: short stacking energy: -113.129 Base-Backbone interact. energy: -0.224 local terms energy: -138.815542 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -31.644 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: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -388.890868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.890868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.890868 (E_RNA) where: Base-Base interactions energy: -280.889 where: short stacking energy: -115.870 Base-Backbone interact. energy: -0.593 local terms energy: -107.408728 where: bonds (distance) C4'-P energy: -11.250 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -32.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -350.329811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.329811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.329811 (E_RNA) where: Base-Base interactions energy: -225.343 where: short stacking energy: -101.097 Base-Backbone interact. energy: -0.003 local terms energy: -124.984156 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -30.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -242.546501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.546501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.546501 (E_RNA) where: Base-Base interactions energy: -145.820 where: short stacking energy: -83.447 Base-Backbone interact. energy: -0.444 local terms energy: -96.282524 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -11.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -256.747396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.747396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.747396 (E_RNA) where: Base-Base interactions energy: -163.696 where: short stacking energy: -85.379 Base-Backbone interact. energy: -0.591 local terms energy: -92.460055 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -13.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -127.354011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.354011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.354011 (E_RNA) where: Base-Base interactions energy: -41.526 where: short stacking energy: -40.247 Base-Backbone interact. energy: -1.357 local terms energy: -84.471663 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -12.046 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -6.403 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: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -462.336408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.336408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.336408 (E_RNA) where: Base-Base interactions energy: -307.193 where: short stacking energy: -149.951 Base-Backbone interact. energy: -0.010 local terms energy: -155.133125 where: bonds (distance) C4'-P energy: -34.065 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -46.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -465.074636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.074636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.074636 (E_RNA) where: Base-Base interactions energy: -320.608 where: short stacking energy: -142.262 Base-Backbone interact. energy: -0.653 local terms energy: -143.814190 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -20.859 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: 3, replica: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -409.929642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.929642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.929642 (E_RNA) where: Base-Base interactions energy: -275.212 where: short stacking energy: -122.488 Base-Backbone interact. energy: -0.151 local terms energy: -134.566570 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -30.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -392.214461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.214461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.214461 (E_RNA) where: Base-Base interactions energy: -262.774 where: short stacking energy: -106.221 Base-Backbone interact. energy: -0.374 local terms energy: -129.066360 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -29.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -389.572435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.572435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.572435 (E_RNA) where: Base-Base interactions energy: -268.909 where: short stacking energy: -115.988 Base-Backbone interact. energy: -0.292 local terms energy: -120.371915 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -28.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -377.535871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.535871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.535871 (E_RNA) where: Base-Base interactions energy: -252.444 where: short stacking energy: -120.369 Base-Backbone interact. energy: -0.019 local terms energy: -125.072892 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -35.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -337.694680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.694680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.694680 (E_RNA) where: Base-Base interactions energy: -228.886 where: short stacking energy: -97.411 Base-Backbone interact. energy: -0.710 local terms energy: -108.098454 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -27.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -234.687865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.687865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.687865 (E_RNA) where: Base-Base interactions energy: -135.118 where: short stacking energy: -81.772 Base-Backbone interact. energy: -0.583 local terms energy: -98.986597 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -17.387 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: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -270.560532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.560532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.560532 (E_RNA) where: Base-Base interactions energy: -170.668 where: short stacking energy: -70.811 Base-Backbone interact. energy: 2.332 local terms energy: -102.224246 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -15.692 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: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -134.116376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.116376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.116376 (E_RNA) where: Base-Base interactions energy: -49.159 where: short stacking energy: -37.932 Base-Backbone interact. energy: -0.760 local terms energy: -84.196642 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -0.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -461.536699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.536699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.536699 (E_RNA) where: Base-Base interactions energy: -316.229 where: short stacking energy: -140.744 Base-Backbone interact. energy: -0.117 local terms energy: -145.190751 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -42.395 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: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -466.557017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.557017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.557017 (E_RNA) where: Base-Base interactions energy: -316.097 where: short stacking energy: -140.923 Base-Backbone interact. energy: -0.198 local terms energy: -150.261806 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -383.481417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.481417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.481417 (E_RNA) where: Base-Base interactions energy: -246.142 where: short stacking energy: -116.718 Base-Backbone interact. energy: -0.190 local terms energy: -137.149259 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -29.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -406.892812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.892812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.892812 (E_RNA) where: Base-Base interactions energy: -272.862 where: short stacking energy: -128.203 Base-Backbone interact. energy: 0.298 local terms energy: -134.329696 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -31.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -379.402692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.402692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.402692 (E_RNA) where: Base-Base interactions energy: -252.999 where: short stacking energy: -108.548 Base-Backbone interact. energy: 1.847 local terms energy: -128.250939 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -28.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -339.451706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.451706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.451706 (E_RNA) where: Base-Base interactions energy: -217.524 where: short stacking energy: -103.284 Base-Backbone interact. energy: -1.381 local terms energy: -120.546388 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -20.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -355.901283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.901283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.901283 (E_RNA) where: Base-Base interactions energy: -223.459 where: short stacking energy: -98.054 Base-Backbone interact. energy: -0.089 local terms energy: -132.353178 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -22.837 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: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -262.794207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.794207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.794207 (E_RNA) where: Base-Base interactions energy: -163.235 where: short stacking energy: -67.793 Base-Backbone interact. energy: 1.585 local terms energy: -101.144436 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -3.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -230.266359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.266359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.266359 (E_RNA) where: Base-Base interactions energy: -135.920 where: short stacking energy: -73.928 Base-Backbone interact. energy: -2.009 local terms energy: -92.336905 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -7.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -152.341812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.341812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.341812 (E_RNA) where: Base-Base interactions energy: -51.205 where: short stacking energy: -43.427 Base-Backbone interact. energy: 0.260 local terms energy: -101.396753 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -7.576 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: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -470.165474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.165474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.165474 (E_RNA) where: Base-Base interactions energy: -330.785 where: short stacking energy: -146.061 Base-Backbone interact. energy: -0.015 local terms energy: -139.365301 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -38.525 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: 144 Temperature: 0.950000 Total energy: -459.782699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.782699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.782699 (E_RNA) where: Base-Base interactions energy: -312.154 where: short stacking energy: -147.580 Base-Backbone interact. energy: 0.524 local terms energy: -148.152112 where: bonds (distance) C4'-P energy: -30.989 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -41.777 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: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -410.393983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.393983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.393983 (E_RNA) where: Base-Base interactions energy: -285.243 where: short stacking energy: -128.904 Base-Backbone interact. energy: -0.277 local terms energy: -124.873717 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -29.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -391.704463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.704463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.704463 (E_RNA) where: Base-Base interactions energy: -256.113 where: short stacking energy: -118.058 Base-Backbone interact. energy: -0.226 local terms energy: -135.365394 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -35.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -392.378610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.378610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.378610 (E_RNA) where: Base-Base interactions energy: -275.391 where: short stacking energy: -125.509 Base-Backbone interact. energy: 0.237 local terms energy: -117.224558 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -36.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -351.460354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.460354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.460354 (E_RNA) where: Base-Base interactions energy: -235.416 where: short stacking energy: -108.973 Base-Backbone interact. energy: 0.072 local terms energy: -116.116378 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -32.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -358.604247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.604247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.604247 (E_RNA) where: Base-Base interactions energy: -245.023 where: short stacking energy: -100.065 Base-Backbone interact. energy: -0.289 local terms energy: -113.292084 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -24.171 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: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -277.675992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.675992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.675992 (E_RNA) where: Base-Base interactions energy: -159.802 where: short stacking energy: -86.826 Base-Backbone interact. energy: -0.064 local terms energy: -117.809723 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -17.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -211.801363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.801363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.801363 (E_RNA) where: Base-Base interactions energy: -130.961 where: short stacking energy: -62.923 Base-Backbone interact. energy: 0.494 local terms energy: -81.334164 where: bonds (distance) C4'-P energy: -13.534 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -12.756 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -10.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -121.260302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.260302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.260302 (E_RNA) where: Base-Base interactions energy: -43.445 where: short stacking energy: -42.429 Base-Backbone interact. energy: 0.286 local terms energy: -78.101386 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -7.136 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: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -484.099508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.099508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.099508 (E_RNA) where: Base-Base interactions energy: -337.202 where: short stacking energy: -144.533 Base-Backbone interact. energy: -0.879 local terms energy: -146.018513 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -40.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -455.012590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.012590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.012590 (E_RNA) where: Base-Base interactions energy: -314.600 where: short stacking energy: -137.286 Base-Backbone interact. energy: -0.123 local terms energy: -140.289863 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -410.291852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.291852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.291852 (E_RNA) where: Base-Base interactions energy: -282.086 where: short stacking energy: -118.260 Base-Backbone interact. energy: -0.335 local terms energy: -127.871360 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -30.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -397.538914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.538914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.538914 (E_RNA) where: Base-Base interactions energy: -275.820 where: short stacking energy: -116.874 Base-Backbone interact. energy: -0.474 local terms energy: -121.245308 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -28.797 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: 145 Temperature: 1.100000 Total energy: -384.364705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.364705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.364705 (E_RNA) where: Base-Base interactions energy: -261.515 where: short stacking energy: -122.953 Base-Backbone interact. energy: -0.303 local terms energy: -122.546495 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -30.165 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: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -371.526028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.526028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.526028 (E_RNA) where: Base-Base interactions energy: -254.215 where: short stacking energy: -110.620 Base-Backbone interact. energy: 0.471 local terms energy: -117.782015 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -33.427 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: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -338.086602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.086602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.086602 (E_RNA) where: Base-Base interactions energy: -217.657 where: short stacking energy: -93.109 Base-Backbone interact. energy: 0.189 local terms energy: -120.618696 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -28.169 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: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -276.105981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.105981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.105981 (E_RNA) where: Base-Base interactions energy: -171.913 where: short stacking energy: -79.444 Base-Backbone interact. energy: 0.683 local terms energy: -104.875831 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -14.063 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: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -244.302750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.302750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.302750 (E_RNA) where: Base-Base interactions energy: -143.195 where: short stacking energy: -58.538 Base-Backbone interact. energy: -0.685 local terms energy: -100.423008 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -8.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -125.449109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.449109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.449109 (E_RNA) where: Base-Base interactions energy: -51.030 where: short stacking energy: -33.655 Base-Backbone interact. energy: 3.556 local terms energy: -77.975530 where: bonds (distance) C4'-P energy: -14.067 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: 8.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -478.362005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.362005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.362005 (E_RNA) where: Base-Base interactions energy: -327.205 where: short stacking energy: -148.109 Base-Backbone interact. energy: 1.065 local terms energy: -152.222145 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -41.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -457.976887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.976887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.976887 (E_RNA) where: Base-Base interactions energy: -301.793 where: short stacking energy: -147.490 Base-Backbone interact. energy: -0.018 local terms energy: -156.165614 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -45.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -405.119282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.119282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.119282 (E_RNA) where: Base-Base interactions energy: -267.195 where: short stacking energy: -112.720 Base-Backbone interact. energy: -0.065 local terms energy: -137.859623 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -34.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -400.814078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.814078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.814078 (E_RNA) where: Base-Base interactions energy: -263.559 where: short stacking energy: -121.339 Base-Backbone interact. energy: -0.319 local terms energy: -136.935799 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -15.843 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: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -401.828647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.828647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.828647 (E_RNA) where: Base-Base interactions energy: -273.995 where: short stacking energy: -132.139 Base-Backbone interact. energy: -0.152 local terms energy: -127.681647 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -17.139 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: 6, replica: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -384.768918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.768918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.768918 (E_RNA) where: Base-Base interactions energy: -251.009 where: short stacking energy: -111.285 Base-Backbone interact. energy: 0.512 local terms energy: -134.272010 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -32.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -251.226214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.226214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.226214 (E_RNA) where: Base-Base interactions energy: -149.849 where: short stacking energy: -55.939 Base-Backbone interact. energy: -0.314 local terms energy: -101.063096 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -9.014 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: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -305.620340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.620340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.620340 (E_RNA) where: Base-Base interactions energy: -201.220 where: short stacking energy: -87.156 Base-Backbone interact. energy: 1.093 local terms energy: -105.492988 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -18.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -243.493107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.493107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.493107 (E_RNA) where: Base-Base interactions energy: -160.480 where: short stacking energy: -66.010 Base-Backbone interact. energy: -0.421 local terms energy: -82.592052 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -1.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -126.317552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.317552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.317552 (E_RNA) where: Base-Base interactions energy: -52.698 where: short stacking energy: -27.143 Base-Backbone interact. energy: 1.522 local terms energy: -75.142372 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: 5.333 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: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -474.810439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.810439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.810439 (E_RNA) where: Base-Base interactions energy: -317.266 where: short stacking energy: -145.475 Base-Backbone interact. energy: -1.935 local terms energy: -155.608898 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -44.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -419.997180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.997180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.997180 (E_RNA) where: Base-Base interactions energy: -284.149 where: short stacking energy: -133.204 Base-Backbone interact. energy: -1.506 local terms energy: -134.341863 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -35.504 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: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -446.181289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.181289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.181289 (E_RNA) where: Base-Base interactions energy: -300.619 where: short stacking energy: -140.935 Base-Backbone interact. energy: -0.248 local terms energy: -145.313713 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -15.828 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: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -384.811740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.811740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.811740 (E_RNA) where: Base-Base interactions energy: -260.933 where: short stacking energy: -121.768 Base-Backbone interact. energy: -0.058 local terms energy: -123.820226 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -20.610 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: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -385.365939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.365939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.365939 (E_RNA) where: Base-Base interactions energy: -263.797 where: short stacking energy: -105.046 Base-Backbone interact. energy: 0.841 local terms energy: -122.410850 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -20.180 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: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -369.813544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.813544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.813544 (E_RNA) where: Base-Base interactions energy: -249.378 where: short stacking energy: -110.046 Base-Backbone interact. energy: -0.139 local terms energy: -120.296498 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -16.396 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: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -289.215614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.215614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.215614 (E_RNA) where: Base-Base interactions energy: -177.044 where: short stacking energy: -82.866 Base-Backbone interact. energy: 0.428 local terms energy: -112.599745 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -19.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -295.619890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.619890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.619890 (E_RNA) where: Base-Base interactions energy: -190.363 where: short stacking energy: -82.802 Base-Backbone interact. energy: -0.123 local terms energy: -105.133941 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -20.459 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: 147 Temperature: 1.300000 Total energy: -242.993111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.993111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.993111 (E_RNA) where: Base-Base interactions energy: -155.000 where: short stacking energy: -81.086 Base-Backbone interact. energy: -1.491 local terms energy: -86.501678 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -14.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -129.934286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.934286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.934286 (E_RNA) where: Base-Base interactions energy: -53.561 where: short stacking energy: -40.834 Base-Backbone interact. energy: -0.229 local terms energy: -76.143595 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -4.048 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: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -474.937785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.937785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.937785 (E_RNA) where: Base-Base interactions energy: -319.619 where: short stacking energy: -142.593 Base-Backbone interact. energy: -0.847 local terms energy: -154.471832 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -41.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -420.837225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.837225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.837225 (E_RNA) where: Base-Base interactions energy: -288.362 where: short stacking energy: -128.621 Base-Backbone interact. energy: -0.195 local terms energy: -132.279903 where: bonds (distance) C4'-P energy: -32.860 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -33.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -444.248783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.248783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.248783 (E_RNA) where: Base-Base interactions energy: -299.774 where: short stacking energy: -137.689 Base-Backbone interact. energy: -0.001 local terms energy: -144.474175 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -43.259 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: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -393.390801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.390801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.390801 (E_RNA) where: Base-Base interactions energy: -275.573 where: short stacking energy: -115.156 Base-Backbone interact. energy: -0.419 local terms energy: -117.398493 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -23.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -391.740606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.740606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.740606 (E_RNA) where: Base-Base interactions energy: -260.683 where: short stacking energy: -116.852 Base-Backbone interact. energy: -0.009 local terms energy: -131.048686 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -32.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -386.088781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.088781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.088781 (E_RNA) where: Base-Base interactions energy: -268.914 where: short stacking energy: -115.652 Base-Backbone interact. energy: -0.088 local terms energy: -117.086690 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -27.866 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: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -318.936254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.936254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.936254 (E_RNA) where: Base-Base interactions energy: -193.919 where: short stacking energy: -95.985 Base-Backbone interact. energy: -0.889 local terms energy: -124.127798 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -27.996 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: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -278.136716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.136716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.136716 (E_RNA) where: Base-Base interactions energy: -179.396 where: short stacking energy: -84.778 Base-Backbone interact. energy: 0.011 local terms energy: -98.751653 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -13.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -138.943301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.943301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.943301 (E_RNA) where: Base-Base interactions energy: -68.955 where: short stacking energy: -37.917 Base-Backbone interact. energy: -0.627 local terms energy: -69.361758 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: 7.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -198.474732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.474732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.474732 (E_RNA) where: Base-Base interactions energy: -110.003 where: short stacking energy: -48.180 Base-Backbone interact. energy: -0.605 local terms energy: -87.867018 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: 2.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -471.288717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.288717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.288717 (E_RNA) where: Base-Base interactions energy: -319.184 where: short stacking energy: -137.930 Base-Backbone interact. energy: -0.643 local terms energy: -151.461767 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -40.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -452.570528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.570528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.570528 (E_RNA) where: Base-Base interactions energy: -303.962 where: short stacking energy: -138.965 Base-Backbone interact. energy: -0.003 local terms energy: -148.605331 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -44.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -410.094692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.094692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.094692 (E_RNA) where: Base-Base interactions energy: -280.312 where: short stacking energy: -123.573 Base-Backbone interact. energy: -0.124 local terms energy: -129.658411 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -35.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -407.241304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.241304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.241304 (E_RNA) where: Base-Base interactions energy: -268.072 where: short stacking energy: -124.427 Base-Backbone interact. energy: -0.033 local terms energy: -139.135924 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -33.555 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: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -382.063863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.063863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.063863 (E_RNA) where: Base-Base interactions energy: -262.162 where: short stacking energy: -106.222 Base-Backbone interact. energy: -2.212 local terms energy: -117.690374 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -28.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -380.418669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.418669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.418669 (E_RNA) where: Base-Base interactions energy: -254.842 where: short stacking energy: -113.126 Base-Backbone interact. energy: -0.371 local terms energy: -125.205475 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -26.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -315.661999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.661999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.661999 (E_RNA) where: Base-Base interactions energy: -194.882 where: short stacking energy: -93.152 Base-Backbone interact. energy: -0.008 local terms energy: -120.772289 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -23.279 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: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -265.178870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.178870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.178870 (E_RNA) where: Base-Base interactions energy: -170.130 where: short stacking energy: -77.793 Base-Backbone interact. energy: -0.462 local terms energy: -94.586593 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -12.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -145.435040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.435040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.435040 (E_RNA) where: Base-Base interactions energy: -71.184 where: short stacking energy: -47.773 Base-Backbone interact. energy: -0.454 local terms energy: -73.796308 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: 0.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -196.518315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.518315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.518315 (E_RNA) where: Base-Base interactions energy: -110.826 where: short stacking energy: -66.844 Base-Backbone interact. energy: 1.398 local terms energy: -87.090536 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -8.224 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: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -473.901270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.901270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.901270 (E_RNA) where: Base-Base interactions energy: -327.872 where: short stacking energy: -145.692 Base-Backbone interact. energy: -0.199 local terms energy: -145.829953 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -25.776 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: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -447.575703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.575703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.575703 (E_RNA) where: Base-Base interactions energy: -299.292 where: short stacking energy: -135.324 Base-Backbone interact. energy: -0.355 local terms energy: -147.928358 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -43.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -413.022636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.022636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.022636 (E_RNA) where: Base-Base interactions energy: -285.916 where: short stacking energy: -122.476 Base-Backbone interact. energy: -0.627 local terms energy: -126.480270 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -34.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -399.220257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.220257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.220257 (E_RNA) where: Base-Base interactions energy: -262.318 where: short stacking energy: -119.732 Base-Backbone interact. energy: -1.186 local terms energy: -135.715764 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -32.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -401.108912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.108912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.108912 (E_RNA) where: Base-Base interactions energy: -280.664 where: short stacking energy: -121.539 Base-Backbone interact. energy: -0.458 local terms energy: -119.985962 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -27.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -356.762755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.762755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.762755 (E_RNA) where: Base-Base interactions energy: -248.252 where: short stacking energy: -105.395 Base-Backbone interact. energy: -0.502 local terms energy: -108.009092 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -28.989 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: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -321.867717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.867717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.867717 (E_RNA) where: Base-Base interactions energy: -199.232 where: short stacking energy: -99.722 Base-Backbone interact. energy: -0.311 local terms energy: -122.324590 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -28.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -289.486255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.486255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.486255 (E_RNA) where: Base-Base interactions energy: -181.542 where: short stacking energy: -81.058 Base-Backbone interact. energy: -0.095 local terms energy: -107.849896 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -18.879 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: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -199.090807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.090807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.090807 (E_RNA) where: Base-Base interactions energy: -104.444 where: short stacking energy: -46.591 Base-Backbone interact. energy: -0.394 local terms energy: -94.253304 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -12.902 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: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -134.095868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.095868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.095868 (E_RNA) where: Base-Base interactions energy: -52.315 where: short stacking energy: -52.315 Base-Backbone interact. energy: 1.704 local terms energy: -83.485067 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -0.930 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: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -480.599457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.599457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.599457 (E_RNA) where: Base-Base interactions energy: -326.867 where: short stacking energy: -150.309 Base-Backbone interact. energy: -0.252 local terms energy: -153.480461 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -39.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -428.246743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.246743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.246743 (E_RNA) where: Base-Base interactions energy: -285.718 where: short stacking energy: -121.956 Base-Backbone interact. energy: -0.268 local terms energy: -142.260429 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -33.435 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: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -447.303983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.303983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.303983 (E_RNA) where: Base-Base interactions energy: -307.071 where: short stacking energy: -141.896 Base-Backbone interact. energy: -0.002 local terms energy: -140.231275 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -41.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -400.523845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.523845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.523845 (E_RNA) where: Base-Base interactions energy: -263.063 where: short stacking energy: -111.998 Base-Backbone interact. energy: -1.346 local terms energy: -136.114602 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -26.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -396.703676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.703676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.703676 (E_RNA) where: Base-Base interactions energy: -268.984 where: short stacking energy: -116.940 Base-Backbone interact. energy: 0.217 local terms energy: -127.935953 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -327.238424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.238424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.238424 (E_RNA) where: Base-Base interactions energy: -214.837 where: short stacking energy: -90.476 Base-Backbone interact. energy: -0.316 local terms energy: -112.085425 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -18.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -340.856440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.856440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.856440 (E_RNA) where: Base-Base interactions energy: -227.578 where: short stacking energy: -97.957 Base-Backbone interact. energy: 0.216 local terms energy: -113.494009 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -28.605 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: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -280.509433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.509433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.509433 (E_RNA) where: Base-Base interactions energy: -173.948 where: short stacking energy: -97.778 Base-Backbone interact. energy: -0.647 local terms energy: -105.914689 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -25.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -210.396715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.396715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.396715 (E_RNA) where: Base-Base interactions energy: -120.820 where: short stacking energy: -76.305 Base-Backbone interact. energy: 2.064 local terms energy: -91.640776 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -13.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -127.433580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.433580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.433580 (E_RNA) where: Base-Base interactions energy: -46.471 where: short stacking energy: -46.641 Base-Backbone interact. energy: -0.449 local terms energy: -80.513904 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -2.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -476.169826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.169826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.169826 (E_RNA) where: Base-Base interactions energy: -334.395 where: short stacking energy: -145.656 Base-Backbone interact. energy: -0.302 local terms energy: -141.472867 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -436.997466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.997466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.997466 (E_RNA) where: Base-Base interactions energy: -298.685 where: short stacking energy: -138.348 Base-Backbone interact. energy: -0.206 local terms energy: -138.106623 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -34.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -443.228099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.228099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.228099 (E_RNA) where: Base-Base interactions energy: -297.810 where: short stacking energy: -144.504 Base-Backbone interact. energy: -0.063 local terms energy: -145.354696 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -407.112939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.112939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.112939 (E_RNA) where: Base-Base interactions energy: -277.764 where: short stacking energy: -126.971 Base-Backbone interact. energy: -0.290 local terms energy: -129.058667 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -30.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -410.123747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.123747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.123747 (E_RNA) where: Base-Base interactions energy: -282.268 where: short stacking energy: -129.263 Base-Backbone interact. energy: -0.391 local terms energy: -127.464778 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -14.686 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: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -337.553193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.553193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.553193 (E_RNA) where: Base-Base interactions energy: -214.923 where: short stacking energy: -105.913 Base-Backbone interact. energy: -1.031 local terms energy: -121.598938 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -29.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -349.704725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.704725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.704725 (E_RNA) where: Base-Base interactions energy: -236.270 where: short stacking energy: -102.982 Base-Backbone interact. energy: 1.040 local terms energy: -114.475104 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -29.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -261.012290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.012290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.012290 (E_RNA) where: Base-Base interactions energy: -160.895 where: short stacking energy: -86.332 Base-Backbone interact. energy: 0.069 local terms energy: -100.186179 where: bonds (distance) C4'-P energy: -11.555 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -14.819 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: 9, replica: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -224.227747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.227747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.227747 (E_RNA) where: Base-Base interactions energy: -138.300 where: short stacking energy: -77.369 Base-Backbone interact. energy: -0.275 local terms energy: -85.651978 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -10.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -131.792838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.792838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.792838 (E_RNA) where: Base-Base interactions energy: -44.141 where: short stacking energy: -43.991 Base-Backbone interact. energy: -0.895 local terms energy: -86.756467 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -11.768 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: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -474.803786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.803786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.803786 (E_RNA) where: Base-Base interactions energy: -329.910 where: short stacking energy: -150.988 Base-Backbone interact. energy: -0.534 local terms energy: -144.360439 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -447.465303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.465303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.465303 (E_RNA) where: Base-Base interactions energy: -288.862 where: short stacking energy: -136.215 Base-Backbone interact. energy: -0.004 local terms energy: -158.598992 where: bonds (distance) C4'-P energy: -34.065 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -43.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -423.151488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.151488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.151488 (E_RNA) where: Base-Base interactions energy: -284.521 where: short stacking energy: -125.959 Base-Backbone interact. energy: -0.152 local terms energy: -138.478377 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -404.867197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.867197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.867197 (E_RNA) where: Base-Base interactions energy: -271.300 where: short stacking energy: -121.722 Base-Backbone interact. energy: -0.136 local terms energy: -133.431533 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -30.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -401.018057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.018057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.018057 (E_RNA) where: Base-Base interactions energy: -267.230 where: short stacking energy: -122.876 Base-Backbone interact. energy: -0.477 local terms energy: -133.310264 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -34.706 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: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -362.120032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.120032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.120032 (E_RNA) where: Base-Base interactions energy: -230.474 where: short stacking energy: -99.412 Base-Backbone interact. energy: -0.921 local terms energy: -130.724923 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -29.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -332.215903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.215903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.215903 (E_RNA) where: Base-Base interactions energy: -227.218 where: short stacking energy: -96.329 Base-Backbone interact. energy: -0.311 local terms energy: -104.686735 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -23.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -257.786418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.786418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.786418 (E_RNA) where: Base-Base interactions energy: -150.697 where: short stacking energy: -90.274 Base-Backbone interact. energy: -0.110 local terms energy: -106.979595 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -16.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -228.033269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.033269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.033269 (E_RNA) where: Base-Base interactions energy: -135.654 where: short stacking energy: -72.601 Base-Backbone interact. energy: -0.528 local terms energy: -91.850603 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -10.012 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: 153 Temperature: 1.350000 Total energy: -121.992375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.992375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.992375 (E_RNA) where: Base-Base interactions energy: -56.133 where: short stacking energy: -39.756 Base-Backbone interact. energy: 0.592 local terms energy: -66.451749 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: 4.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -472.516770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.516770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.516770 (E_RNA) where: Base-Base interactions energy: -332.289 where: short stacking energy: -145.951 Base-Backbone interact. energy: -0.563 local terms energy: -139.665096 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -44.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -451.428553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.428553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.428553 (E_RNA) where: Base-Base interactions energy: -312.999 where: short stacking energy: -141.884 Base-Backbone interact. energy: -0.085 local terms energy: -138.344184 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -20.143 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: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -402.866998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.866998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.866998 (E_RNA) where: Base-Base interactions energy: -267.232 where: short stacking energy: -117.546 Base-Backbone interact. energy: -0.189 local terms energy: -135.445829 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -27.101 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: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -398.931323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.931323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.931323 (E_RNA) where: Base-Base interactions energy: -268.169 where: short stacking energy: -114.811 Base-Backbone interact. energy: -0.416 local terms energy: -130.346266 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -33.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -352.410996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.410996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.410996 (E_RNA) where: Base-Base interactions energy: -229.747 where: short stacking energy: -99.938 Base-Backbone interact. energy: -0.839 local terms energy: -121.825751 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -23.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -376.201844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.201844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.201844 (E_RNA) where: Base-Base interactions energy: -251.210 where: short stacking energy: -118.158 Base-Backbone interact. energy: -0.722 local terms energy: -124.270051 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -35.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -319.905111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.905111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.905111 (E_RNA) where: Base-Base interactions energy: -217.195 where: short stacking energy: -88.466 Base-Backbone interact. energy: -0.679 local terms energy: -102.031191 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -14.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -267.566273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.566273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.566273 (E_RNA) where: Base-Base interactions energy: -158.131 where: short stacking energy: -90.734 Base-Backbone interact. energy: -0.250 local terms energy: -109.185142 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -18.611 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: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -244.333772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.333772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.333772 (E_RNA) where: Base-Base interactions energy: -147.176 where: short stacking energy: -67.140 Base-Backbone interact. energy: 0.380 local terms energy: -97.537445 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -12.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -138.876646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.876646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.876646 (E_RNA) where: Base-Base interactions energy: -86.825 where: short stacking energy: -34.873 Base-Backbone interact. energy: -0.738 local terms energy: -51.313561 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -3.976 tors. eta vs tors. theta energy: 3.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -479.837572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.837572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.837572 (E_RNA) where: Base-Base interactions energy: -322.985 where: short stacking energy: -136.145 Base-Backbone interact. energy: -0.114 local terms energy: -156.738727 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -41.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -418.101311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.101311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.101311 (E_RNA) where: Base-Base interactions energy: -296.062 where: short stacking energy: -117.727 Base-Backbone interact. energy: 1.583 local terms energy: -123.621594 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -26.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -444.540537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.540537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.540537 (E_RNA) where: Base-Base interactions energy: -295.277 where: short stacking energy: -134.526 Base-Backbone interact. energy: 0.944 local terms energy: -150.207880 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -406.106319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.106319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.106319 (E_RNA) where: Base-Base interactions energy: -272.055 where: short stacking energy: -119.014 Base-Backbone interact. energy: -0.338 local terms energy: -133.713406 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -23.397 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: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -319.537821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.537821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.537821 (E_RNA) where: Base-Base interactions energy: -191.765 where: short stacking energy: -89.985 Base-Backbone interact. energy: -0.843 local terms energy: -126.930232 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -23.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -390.757123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.757123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.757123 (E_RNA) where: Base-Base interactions energy: -262.147 where: short stacking energy: -122.976 Base-Backbone interact. energy: -0.486 local terms energy: -128.124563 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -35.076 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: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -326.218240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.218240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.218240 (E_RNA) where: Base-Base interactions energy: -221.582 where: short stacking energy: -101.168 Base-Backbone interact. energy: 0.524 local terms energy: -105.160033 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -20.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -231.920157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.920157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.920157 (E_RNA) where: Base-Base interactions energy: -140.231 where: short stacking energy: -71.861 Base-Backbone interact. energy: -0.655 local terms energy: -91.034648 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -9.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -226.413391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.413391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.413391 (E_RNA) where: Base-Base interactions energy: -128.337 where: short stacking energy: -66.081 Base-Backbone interact. energy: 0.336 local terms energy: -98.412312 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -11.786 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: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -134.301797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.301797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.301797 (E_RNA) where: Base-Base interactions energy: -55.783 where: short stacking energy: -42.818 Base-Backbone interact. energy: 0.702 local terms energy: -79.220909 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: 0.807 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: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -468.325886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.325886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.325886 (E_RNA) where: Base-Base interactions energy: -320.079 where: short stacking energy: -139.852 Base-Backbone interact. energy: 0.289 local terms energy: -148.536088 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -20.826 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: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -428.572167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.572167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.572167 (E_RNA) where: Base-Base interactions energy: -288.868 where: short stacking energy: -134.779 Base-Backbone interact. energy: -0.126 local terms energy: -139.577395 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -21.483 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: 3, replica: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -442.365048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.365048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.365048 (E_RNA) where: Base-Base interactions energy: -299.191 where: short stacking energy: -138.854 Base-Backbone interact. energy: -0.043 local terms energy: -143.130961 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -43.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -412.214702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.214702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.214702 (E_RNA) where: Base-Base interactions energy: -282.894 where: short stacking energy: -127.807 Base-Backbone interact. energy: -0.310 local terms energy: -129.010731 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -380.588029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.588029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.588029 (E_RNA) where: Base-Base interactions energy: -254.033 where: short stacking energy: -112.784 Base-Backbone interact. energy: -0.287 local terms energy: -126.267568 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -33.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -323.796533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.796533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.796533 (E_RNA) where: Base-Base interactions energy: -197.981 where: short stacking energy: -94.435 Base-Backbone interact. energy: -0.231 local terms energy: -125.584551 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -25.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -329.928043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.928043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.928043 (E_RNA) where: Base-Base interactions energy: -215.801 where: short stacking energy: -86.243 Base-Backbone interact. energy: -0.164 local terms energy: -113.962990 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -18.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -234.747611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.747611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.747611 (E_RNA) where: Base-Base interactions energy: -133.666 where: short stacking energy: -67.509 Base-Backbone interact. energy: -0.379 local terms energy: -100.702058 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -2.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -236.024829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.024829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.024829 (E_RNA) where: Base-Base interactions energy: -142.701 where: short stacking energy: -77.486 Base-Backbone interact. energy: 0.308 local terms energy: -93.631857 where: bonds (distance) C4'-P energy: -5.001 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -22.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -136.712101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.712101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.712101 (E_RNA) where: Base-Base interactions energy: -54.839 where: short stacking energy: -54.325 Base-Backbone interact. energy: -0.114 local terms energy: -81.758756 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -5.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -480.071779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.071779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.071779 (E_RNA) where: Base-Base interactions energy: -325.146 where: short stacking energy: -138.200 Base-Backbone interact. energy: -0.605 local terms energy: -154.320601 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -42.002 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: 157 Temperature: 0.950000 Total energy: -442.710118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.710118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.710118 (E_RNA) where: Base-Base interactions energy: -294.782 where: short stacking energy: -143.431 Base-Backbone interact. energy: -1.037 local terms energy: -146.891621 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -40.389 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: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -424.823976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.823976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.823976 (E_RNA) where: Base-Base interactions energy: -283.272 where: short stacking energy: -135.605 Base-Backbone interact. energy: -0.055 local terms energy: -141.497540 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -407.936430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.936430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.936430 (E_RNA) where: Base-Base interactions energy: -276.206 where: short stacking energy: -121.731 Base-Backbone interact. energy: -0.046 local terms energy: -131.684624 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -390.610336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.610336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.610336 (E_RNA) where: Base-Base interactions energy: -257.637 where: short stacking energy: -104.132 Base-Backbone interact. energy: -0.287 local terms energy: -132.686531 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -26.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -344.787946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.787946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.787946 (E_RNA) where: Base-Base interactions energy: -213.971 where: short stacking energy: -107.905 Base-Backbone interact. energy: -0.853 local terms energy: -129.963020 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -318.470288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.470288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.470288 (E_RNA) where: Base-Base interactions energy: -212.403 where: short stacking energy: -98.971 Base-Backbone interact. energy: -1.306 local terms energy: -104.761447 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -26.855 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: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -252.707174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.707174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.707174 (E_RNA) where: Base-Base interactions energy: -145.079 where: short stacking energy: -83.133 Base-Backbone interact. energy: -0.537 local terms energy: -107.091055 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -13.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -207.780793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.780793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.780793 (E_RNA) where: Base-Base interactions energy: -121.331 where: short stacking energy: -57.523 Base-Backbone interact. energy: -0.688 local terms energy: -85.761370 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: 1.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -189.450371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.450371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.450371 (E_RNA) where: Base-Base interactions energy: -97.729 where: short stacking energy: -58.150 Base-Backbone interact. energy: -0.670 local terms energy: -91.050930 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -12.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -465.317288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.317288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.317288 (E_RNA) where: Base-Base interactions energy: -314.754 where: short stacking energy: -135.917 Base-Backbone interact. energy: -0.735 local terms energy: -149.828275 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -41.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -449.342045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.342045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.342045 (E_RNA) where: Base-Base interactions energy: -297.925 where: short stacking energy: -135.565 Base-Backbone interact. energy: 0.641 local terms energy: -152.057678 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -44.533 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: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -411.746422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.746422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.746422 (E_RNA) where: Base-Base interactions energy: -287.346 where: short stacking energy: -124.945 Base-Backbone interact. energy: 0.027 local terms energy: -124.427054 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -28.644 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: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -391.125832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.125832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.125832 (E_RNA) where: Base-Base interactions energy: -256.734 where: short stacking energy: -115.689 Base-Backbone interact. energy: 0.274 local terms energy: -134.665969 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -34.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -337.294848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.294848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.294848 (E_RNA) where: Base-Base interactions energy: -226.710 where: short stacking energy: -101.151 Base-Backbone interact. energy: -0.462 local terms energy: -110.122644 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -16.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -392.168828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.168828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.168828 (E_RNA) where: Base-Base interactions energy: -268.988 where: short stacking energy: -124.324 Base-Backbone interact. energy: -0.351 local terms energy: -122.830195 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -33.634 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: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -301.710905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.710905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.710905 (E_RNA) where: Base-Base interactions energy: -195.540 where: short stacking energy: -98.998 Base-Backbone interact. energy: 0.985 local terms energy: -107.156848 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -18.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -239.092422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.092422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.092422 (E_RNA) where: Base-Base interactions energy: -139.671 where: short stacking energy: -73.780 Base-Backbone interact. energy: -2.647 local terms energy: -96.774679 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -12.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -209.085052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.085052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.085052 (E_RNA) where: Base-Base interactions energy: -118.703 where: short stacking energy: -73.320 Base-Backbone interact. energy: -0.105 local terms energy: -90.276513 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -14.135 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: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -140.238707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.238707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.238707 (E_RNA) where: Base-Base interactions energy: -62.890 where: short stacking energy: -49.257 Base-Backbone interact. energy: -0.472 local terms energy: -76.876702 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -5.475 tors. eta vs tors. theta energy: -4.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -477.336403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.336403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.336403 (E_RNA) where: Base-Base interactions energy: -320.173 where: short stacking energy: -147.735 Base-Backbone interact. energy: -1.851 local terms energy: -155.312380 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -40.010 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: 159 Temperature: 0.950000 Total energy: -457.477670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.477670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.477670 (E_RNA) where: Base-Base interactions energy: -301.208 where: short stacking energy: -136.107 Base-Backbone interact. energy: -1.179 local terms energy: -155.090680 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -41.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -391.222660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.222660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.222660 (E_RNA) where: Base-Base interactions energy: -270.856 where: short stacking energy: -110.195 Base-Backbone interact. energy: -0.346 local terms energy: -120.019761 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -21.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -383.879175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.879175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.879175 (E_RNA) where: Base-Base interactions energy: -254.374 where: short stacking energy: -110.851 Base-Backbone interact. energy: 0.191 local terms energy: -129.696333 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -33.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -376.468718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.468718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.468718 (E_RNA) where: Base-Base interactions energy: -264.490 where: short stacking energy: -115.850 Base-Backbone interact. energy: -0.070 local terms energy: -111.908847 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -25.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -377.495180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.495180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.495180 (E_RNA) where: Base-Base interactions energy: -255.030 where: short stacking energy: -110.004 Base-Backbone interact. energy: 0.778 local terms energy: -123.243442 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -28.028 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: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -328.415045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.415045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.415045 (E_RNA) where: Base-Base interactions energy: -215.398 where: short stacking energy: -92.988 Base-Backbone interact. energy: -0.719 local terms energy: -112.297903 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -25.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -218.956548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.956548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.956548 (E_RNA) where: Base-Base interactions energy: -123.831 where: short stacking energy: -87.430 Base-Backbone interact. energy: -0.061 local terms energy: -95.064292 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -18.297 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: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -220.882618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.882618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.882618 (E_RNA) where: Base-Base interactions energy: -134.055 where: short stacking energy: -81.161 Base-Backbone interact. energy: 0.899 local terms energy: -87.726797 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -8.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -136.472066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.472066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.472066 (E_RNA) where: Base-Base interactions energy: -52.265 where: short stacking energy: -48.918 Base-Backbone interact. energy: -0.415 local terms energy: -83.791951 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -2.930 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: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -478.650179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.650179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.650179 (E_RNA) where: Base-Base interactions energy: -327.078 where: short stacking energy: -146.345 Base-Backbone interact. energy: -2.026 local terms energy: -149.545600 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -42.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -453.172274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.172274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.172274 (E_RNA) where: Base-Base interactions energy: -307.502 where: short stacking energy: -143.444 Base-Backbone interact. energy: -0.037 local terms energy: -145.633091 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -45.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -412.186617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.186617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.186617 (E_RNA) where: Base-Base interactions energy: -288.775 where: short stacking energy: -116.915 Base-Backbone interact. energy: -0.438 local terms energy: -122.973661 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -25.454 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: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -406.460085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.460085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.460085 (E_RNA) where: Base-Base interactions energy: -275.388 where: short stacking energy: -129.255 Base-Backbone interact. energy: -0.182 local terms energy: -130.890223 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -34.862 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: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -390.104378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.104378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.104378 (E_RNA) where: Base-Base interactions energy: -253.807 where: short stacking energy: -113.305 Base-Backbone interact. energy: -0.785 local terms energy: -135.512376 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -370.814499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.814499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.814499 (E_RNA) where: Base-Base interactions energy: -240.049 where: short stacking energy: -128.929 Base-Backbone interact. energy: -0.081 local terms energy: -130.684153 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -35.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -349.085348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.085348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.085348 (E_RNA) where: Base-Base interactions energy: -228.099 where: short stacking energy: -95.595 Base-Backbone interact. energy: -0.064 local terms energy: -120.921869 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -25.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -228.259471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.259471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.259471 (E_RNA) where: Base-Base interactions energy: -125.155 where: short stacking energy: -68.147 Base-Backbone interact. energy: -0.107 local terms energy: -102.997537 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -12.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -249.556904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.556904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.556904 (E_RNA) where: Base-Base interactions energy: -150.947 where: short stacking energy: -86.096 Base-Backbone interact. energy: -0.349 local terms energy: -98.261583 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -17.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -137.155975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.155975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.155975 (E_RNA) where: Base-Base interactions energy: -67.367 where: short stacking energy: -51.325 Base-Backbone interact. energy: -0.237 local terms energy: -69.551183 where: bonds (distance) C4'-P energy: -8.450 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -7.424 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: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -476.884022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.884022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.884022 (E_RNA) where: Base-Base interactions energy: -322.280 where: short stacking energy: -149.496 Base-Backbone interact. energy: -1.158 local terms energy: -153.446209 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -20.715 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: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -454.139720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.139720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.139720 (E_RNA) where: Base-Base interactions energy: -313.214 where: short stacking energy: -139.070 Base-Backbone interact. energy: -0.090 local terms energy: -140.835410 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -41.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -408.231433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.231433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.231433 (E_RNA) where: Base-Base interactions energy: -270.504 where: short stacking energy: -116.105 Base-Backbone interact. energy: 1.597 local terms energy: -139.324305 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -30.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -405.974292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.974292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.974292 (E_RNA) where: Base-Base interactions energy: -275.002 where: short stacking energy: -122.290 Base-Backbone interact. energy: -0.275 local terms energy: -130.697291 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -34.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -399.857081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.857081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.857081 (E_RNA) where: Base-Base interactions energy: -280.045 where: short stacking energy: -123.791 Base-Backbone interact. energy: -0.062 local terms energy: -119.750493 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -34.919 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: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -360.207895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.207895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.207895 (E_RNA) where: Base-Base interactions energy: -252.189 where: short stacking energy: -110.212 Base-Backbone interact. energy: 1.473 local terms energy: -109.492045 where: bonds (distance) C4'-P energy: -12.414 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -26.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -369.751742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.751742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.751742 (E_RNA) where: Base-Base interactions energy: -244.165 where: short stacking energy: -103.658 Base-Backbone interact. energy: -0.312 local terms energy: -125.275048 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -27.345 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: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -240.755264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.755264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.755264 (E_RNA) where: Base-Base interactions energy: -139.844 where: short stacking energy: -77.733 Base-Backbone interact. energy: -0.455 local terms energy: -100.455540 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -12.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -231.256747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.256747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.256747 (E_RNA) where: Base-Base interactions energy: -135.854 where: short stacking energy: -78.326 Base-Backbone interact. energy: -1.276 local terms energy: -94.126660 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -15.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -132.021521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.021521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.021521 (E_RNA) where: Base-Base interactions energy: -52.662 where: short stacking energy: -43.214 Base-Backbone interact. energy: 2.847 local terms energy: -82.206178 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -6.429 tors. eta vs tors. theta energy: -2.842 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: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -474.978696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.978696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.978696 (E_RNA) where: Base-Base interactions energy: -330.188 where: short stacking energy: -148.366 Base-Backbone interact. energy: -0.415 local terms energy: -144.375640 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -43.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -458.920368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.920368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.920368 (E_RNA) where: Base-Base interactions energy: -307.526 where: short stacking energy: -143.863 Base-Backbone interact. energy: 1.232 local terms energy: -152.626380 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -44.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -408.440570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.440570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.440570 (E_RNA) where: Base-Base interactions energy: -279.937 where: short stacking energy: -111.566 Base-Backbone interact. energy: 0.001 local terms energy: -128.505307 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -29.513 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: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -406.047060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.047060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.047060 (E_RNA) where: Base-Base interactions energy: -259.124 where: short stacking energy: -110.700 Base-Backbone interact. energy: -0.410 local terms energy: -146.512613 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -35.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -403.774870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.774870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.774870 (E_RNA) where: Base-Base interactions energy: -267.930 where: short stacking energy: -120.056 Base-Backbone interact. energy: -0.226 local terms energy: -135.619109 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -19.306 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: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -362.786617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.786617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.786617 (E_RNA) where: Base-Base interactions energy: -247.944 where: short stacking energy: -102.728 Base-Backbone interact. energy: 0.546 local terms energy: -115.387803 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -20.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -366.976806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.976806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.976806 (E_RNA) where: Base-Base interactions energy: -247.720 where: short stacking energy: -108.090 Base-Backbone interact. energy: -0.585 local terms energy: -118.671915 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -30.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -244.650967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.650967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.650967 (E_RNA) where: Base-Base interactions energy: -149.766 where: short stacking energy: -76.787 Base-Backbone interact. energy: -0.945 local terms energy: -93.939842 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -4.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -212.418899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.418899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.418899 (E_RNA) where: Base-Base interactions energy: -106.432 where: short stacking energy: -56.287 Base-Backbone interact. energy: -0.876 local terms energy: -105.111012 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -9.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -128.380006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.380006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.380006 (E_RNA) where: Base-Base interactions energy: -32.953 where: short stacking energy: -31.884 Base-Backbone interact. energy: -0.183 local terms energy: -95.244394 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -4.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -470.936192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.936192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.936192 (E_RNA) where: Base-Base interactions energy: -314.669 where: short stacking energy: -135.388 Base-Backbone interact. energy: -0.115 local terms energy: -156.152589 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -416.986683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.986683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.986683 (E_RNA) where: Base-Base interactions energy: -292.283 where: short stacking energy: -123.516 Base-Backbone interact. energy: 3.568 local terms energy: -128.271366 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -28.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -440.723921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.723921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.723921 (E_RNA) where: Base-Base interactions energy: -304.057 where: short stacking energy: -137.141 Base-Backbone interact. energy: 2.262 local terms energy: -138.928602 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -45.047 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: 163 Temperature: 1.050000 Total energy: -407.377704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.377704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.377704 (E_RNA) where: Base-Base interactions energy: -273.427 where: short stacking energy: -117.728 Base-Backbone interact. energy: 0.028 local terms energy: -133.979079 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -32.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -393.303806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.303806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.303806 (E_RNA) where: Base-Base interactions energy: -257.966 where: short stacking energy: -107.691 Base-Backbone interact. energy: -0.257 local terms energy: -135.080072 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -30.587 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: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -394.953478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.953478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.953478 (E_RNA) where: Base-Base interactions energy: -270.357 where: short stacking energy: -115.916 Base-Backbone interact. energy: -0.039 local terms energy: -124.557678 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -27.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -341.424027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.424027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.424027 (E_RNA) where: Base-Base interactions energy: -232.060 where: short stacking energy: -83.606 Base-Backbone interact. energy: -0.284 local terms energy: -109.080366 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -23.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -229.849923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.849923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.849923 (E_RNA) where: Base-Base interactions energy: -130.521 where: short stacking energy: -70.154 Base-Backbone interact. energy: -1.618 local terms energy: -97.711485 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -11.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -222.581120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.581120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.581120 (E_RNA) where: Base-Base interactions energy: -132.465 where: short stacking energy: -64.912 Base-Backbone interact. energy: -0.365 local terms energy: -89.750684 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -10.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -134.769442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.769442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.769442 (E_RNA) where: Base-Base interactions energy: -53.800 where: short stacking energy: -42.979 Base-Backbone interact. energy: 0.764 local terms energy: -81.733337 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: -8.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -467.732489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.732489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.732489 (E_RNA) where: Base-Base interactions energy: -321.514 where: short stacking energy: -136.644 Base-Backbone interact. energy: -1.239 local terms energy: -144.979895 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -38.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -413.528310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.528310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.528310 (E_RNA) where: Base-Base interactions energy: -274.681 where: short stacking energy: -119.785 Base-Backbone interact. energy: -0.262 local terms energy: -138.585459 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -33.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -439.071022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.071022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.071022 (E_RNA) where: Base-Base interactions energy: -292.680 where: short stacking energy: -132.140 Base-Backbone interact. energy: -0.108 local terms energy: -146.283586 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -41.634 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: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -406.240270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.240270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.240270 (E_RNA) where: Base-Base interactions energy: -268.337 where: short stacking energy: -109.967 Base-Backbone interact. energy: -0.064 local terms energy: -137.838795 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -33.887 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: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -387.252331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.252331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.252331 (E_RNA) where: Base-Base interactions energy: -280.582 where: short stacking energy: -122.752 Base-Backbone interact. energy: -0.160 local terms energy: -106.510318 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -13.949 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -25.356 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: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -387.531262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.531262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.531262 (E_RNA) where: Base-Base interactions energy: -271.550 where: short stacking energy: -120.305 Base-Backbone interact. energy: -0.663 local terms energy: -115.317691 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -22.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -339.841561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.841561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.841561 (E_RNA) where: Base-Base interactions energy: -229.767 where: short stacking energy: -86.767 Base-Backbone interact. energy: -1.348 local terms energy: -108.726673 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -25.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -224.083188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.083188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.083188 (E_RNA) where: Base-Base interactions energy: -128.184 where: short stacking energy: -79.459 Base-Backbone interact. energy: 0.934 local terms energy: -96.833282 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -11.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -211.233214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.233214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.233214 (E_RNA) where: Base-Base interactions energy: -115.086 where: short stacking energy: -65.848 Base-Backbone interact. energy: -0.064 local terms energy: -96.084033 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -8.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -168.087711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.087711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.087711 (E_RNA) where: Base-Base interactions energy: -83.328 where: short stacking energy: -52.837 Base-Backbone interact. energy: -0.774 local terms energy: -83.985520 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -8.163 flat angles P-C4'-P energy: -16.601 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: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -466.189160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.189160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.189160 (E_RNA) where: Base-Base interactions energy: -322.748 where: short stacking energy: -138.282 Base-Backbone interact. energy: -1.595 local terms energy: -141.846186 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -24.107 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: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -452.919141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.919141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.919141 (E_RNA) where: Base-Base interactions energy: -299.149 where: short stacking energy: -139.540 Base-Backbone interact. energy: -0.002 local terms energy: -153.768157 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -395.116570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.116570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.116570 (E_RNA) where: Base-Base interactions energy: -268.865 where: short stacking energy: -115.068 Base-Backbone interact. energy: -0.569 local terms energy: -125.682251 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -28.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -405.059406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.059406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.059406 (E_RNA) where: Base-Base interactions energy: -268.487 where: short stacking energy: -117.511 Base-Backbone interact. energy: 0.072 local terms energy: -136.644080 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -31.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -397.541884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.541884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.541884 (E_RNA) where: Base-Base interactions energy: -261.943 where: short stacking energy: -120.749 Base-Backbone interact. energy: -0.126 local terms energy: -135.472832 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -35.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -355.344475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.344475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.344475 (E_RNA) where: Base-Base interactions energy: -235.294 where: short stacking energy: -88.126 Base-Backbone interact. energy: -0.108 local terms energy: -119.942258 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -23.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -344.927240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.927240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.927240 (E_RNA) where: Base-Base interactions energy: -229.649 where: short stacking energy: -99.435 Base-Backbone interact. energy: -0.664 local terms energy: -114.614357 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -23.334 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: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -236.726891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.726891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.726891 (E_RNA) where: Base-Base interactions energy: -133.676 where: short stacking energy: -64.278 Base-Backbone interact. energy: -0.646 local terms energy: -102.404575 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -9.268 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: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -197.014180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.014180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.014180 (E_RNA) where: Base-Base interactions energy: -113.933 where: short stacking energy: -56.159 Base-Backbone interact. energy: 0.114 local terms energy: -83.195697 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -2.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -190.689020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.689020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.689020 (E_RNA) where: Base-Base interactions energy: -102.237 where: short stacking energy: -43.755 Base-Backbone interact. energy: 1.026 local terms energy: -89.478518 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -18.512 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: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -477.746201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.746201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.746201 (E_RNA) where: Base-Base interactions energy: -321.569 where: short stacking energy: -139.482 Base-Backbone interact. energy: -0.345 local terms energy: -155.832327 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -453.956955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.956955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.956955 (E_RNA) where: Base-Base interactions energy: -307.560 where: short stacking energy: -144.358 Base-Backbone interact. energy: -0.197 local terms energy: -146.200022 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -43.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -412.595676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.595676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.595676 (E_RNA) where: Base-Base interactions energy: -286.655 where: short stacking energy: -122.745 Base-Backbone interact. energy: 0.371 local terms energy: -126.311634 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -28.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -382.254736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.254736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.254736 (E_RNA) where: Base-Base interactions energy: -253.599 where: short stacking energy: -109.294 Base-Backbone interact. energy: -0.725 local terms energy: -127.930759 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -34.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -378.137262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.137262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.137262 (E_RNA) where: Base-Base interactions energy: -266.060 where: short stacking energy: -106.980 Base-Backbone interact. energy: -1.151 local terms energy: -110.927008 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -23.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -370.501904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.501904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.501904 (E_RNA) where: Base-Base interactions energy: -243.305 where: short stacking energy: -109.660 Base-Backbone interact. energy: -0.499 local terms energy: -126.698095 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -25.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -336.354432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.354432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.354432 (E_RNA) where: Base-Base interactions energy: -232.268 where: short stacking energy: -90.520 Base-Backbone interact. energy: -1.101 local terms energy: -102.986067 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -17.790 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: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -238.568544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.568544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.568544 (E_RNA) where: Base-Base interactions energy: -142.876 where: short stacking energy: -79.962 Base-Backbone interact. energy: -0.473 local terms energy: -95.220195 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -6.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -214.245697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.245697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.245697 (E_RNA) where: Base-Base interactions energy: -119.664 where: short stacking energy: -68.357 Base-Backbone interact. energy: -0.225 local terms energy: -94.356404 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -9.870 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: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -220.555258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.555258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.555258 (E_RNA) where: Base-Base interactions energy: -128.481 where: short stacking energy: -71.695 Base-Backbone interact. energy: 1.040 local terms energy: -93.115133 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -15.424 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: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -473.481538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.481538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.481538 (E_RNA) where: Base-Base interactions energy: -322.693 where: short stacking energy: -140.101 Base-Backbone interact. energy: -2.217 local terms energy: -148.571468 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -43.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -452.310325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.310325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.310325 (E_RNA) where: Base-Base interactions energy: -306.320 where: short stacking energy: -148.128 Base-Backbone interact. energy: -0.002 local terms energy: -145.988155 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -405.282241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.282241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.282241 (E_RNA) where: Base-Base interactions energy: -279.512 where: short stacking energy: -128.050 Base-Backbone interact. energy: -0.662 local terms energy: -125.108086 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -27.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -394.456313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.456313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.456313 (E_RNA) where: Base-Base interactions energy: -263.894 where: short stacking energy: -116.857 Base-Backbone interact. energy: -1.233 local terms energy: -129.329362 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -20.932 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: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -390.594007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.594007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.594007 (E_RNA) where: Base-Base interactions energy: -259.319 where: short stacking energy: -108.802 Base-Backbone interact. energy: -1.052 local terms energy: -130.222884 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -31.651 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: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -382.657039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.657039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.657039 (E_RNA) where: Base-Base interactions energy: -252.058 where: short stacking energy: -110.279 Base-Backbone interact. energy: -0.230 local terms energy: -130.369322 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -36.839 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: 167 Temperature: 1.200000 Total energy: -354.115527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.115527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.115527 (E_RNA) where: Base-Base interactions energy: -241.869 where: short stacking energy: -104.950 Base-Backbone interact. energy: -0.487 local terms energy: -111.760283 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -31.044 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: 167 Temperature: 1.250000 Total energy: -251.329480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.329480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.329480 (E_RNA) where: Base-Base interactions energy: -147.543 where: short stacking energy: -80.802 Base-Backbone interact. energy: -0.149 local terms energy: -103.637686 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -27.157 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: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -213.078790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.078790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.078790 (E_RNA) where: Base-Base interactions energy: -116.484 where: short stacking energy: -63.004 Base-Backbone interact. energy: -0.203 local terms energy: -96.391478 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -11.812 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: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -226.109568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.109568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.109568 (E_RNA) where: Base-Base interactions energy: -133.785 where: short stacking energy: -60.276 Base-Backbone interact. energy: -0.846 local terms energy: -91.478306 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -12.296 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -15.487 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: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -466.657884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.657884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.657884 (E_RNA) where: Base-Base interactions energy: -320.678 where: short stacking energy: -152.042 Base-Backbone interact. energy: 4.609 local terms energy: -150.589599 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -44.912 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: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -468.448197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.448197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.448197 (E_RNA) where: Base-Base interactions energy: -317.289 where: short stacking energy: -140.749 Base-Backbone interact. energy: -0.396 local terms energy: -150.762915 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -37.000 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: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -393.075140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.075140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.075140 (E_RNA) where: Base-Base interactions energy: -267.947 where: short stacking energy: -115.386 Base-Backbone interact. energy: -0.592 local terms energy: -124.536799 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -32.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -391.061814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.061814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.061814 (E_RNA) where: Base-Base interactions energy: -265.605 where: short stacking energy: -125.013 Base-Backbone interact. energy: -0.095 local terms energy: -125.362513 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -18.337 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: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -393.080515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.080515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.080515 (E_RNA) where: Base-Base interactions energy: -265.312 where: short stacking energy: -118.646 Base-Backbone interact. energy: -0.403 local terms energy: -127.365852 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -31.412 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: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -382.295342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.295342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.295342 (E_RNA) where: Base-Base interactions energy: -259.134 where: short stacking energy: -118.575 Base-Backbone interact. energy: -0.099 local terms energy: -123.062578 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -33.134 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: 168 Temperature: 1.200000 Total energy: -322.014795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.014795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.014795 (E_RNA) where: Base-Base interactions energy: -212.123 where: short stacking energy: -99.117 Base-Backbone interact. energy: -0.092 local terms energy: -109.799478 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -22.578 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: 168 Temperature: 1.250000 Total energy: -249.591286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.591286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.591286 (E_RNA) where: Base-Base interactions energy: -147.269 where: short stacking energy: -84.189 Base-Backbone interact. energy: -0.006 local terms energy: -102.316636 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -14.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -222.700447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.700447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.700447 (E_RNA) where: Base-Base interactions energy: -126.780 where: short stacking energy: -75.003 Base-Backbone interact. energy: 0.707 local terms energy: -96.627324 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -11.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -195.145796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.145796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.145796 (E_RNA) where: Base-Base interactions energy: -114.795 where: short stacking energy: -64.733 Base-Backbone interact. energy: 0.517 local terms energy: -80.868683 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -9.688 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -10.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -456.075597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.075597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.075597 (E_RNA) where: Base-Base interactions energy: -305.822 where: short stacking energy: -132.747 Base-Backbone interact. energy: -0.182 local terms energy: -150.070988 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -41.626 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: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -467.879346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.879346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.879346 (E_RNA) where: Base-Base interactions energy: -323.924 where: short stacking energy: -139.347 Base-Backbone interact. energy: -1.131 local terms energy: -142.824981 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -416.889880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.889880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.889880 (E_RNA) where: Base-Base interactions energy: -289.872 where: short stacking energy: -125.876 Base-Backbone interact. energy: -0.726 local terms energy: -126.292381 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -29.446 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: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -390.856946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.856946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.856946 (E_RNA) where: Base-Base interactions energy: -263.940 where: short stacking energy: -126.508 Base-Backbone interact. energy: 0.774 local terms energy: -127.690819 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -31.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -371.854848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.854848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.854848 (E_RNA) where: Base-Base interactions energy: -248.016 where: short stacking energy: -109.210 Base-Backbone interact. energy: -0.204 local terms energy: -123.635346 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -14.427 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: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -346.591941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.591941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.591941 (E_RNA) where: Base-Base interactions energy: -228.194 where: short stacking energy: -116.590 Base-Backbone interact. energy: 0.005 local terms energy: -118.403438 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -28.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -370.504692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.504692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.504692 (E_RNA) where: Base-Base interactions energy: -236.481 where: short stacking energy: -111.542 Base-Backbone interact. energy: -0.503 local terms energy: -133.521295 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -30.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -231.097496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.097496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.097496 (E_RNA) where: Base-Base interactions energy: -135.452 where: short stacking energy: -64.835 Base-Backbone interact. energy: -0.687 local terms energy: -94.958023 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -18.090 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: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -202.006323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.006323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.006323 (E_RNA) where: Base-Base interactions energy: -111.404 where: short stacking energy: -58.336 Base-Backbone interact. energy: -0.304 local terms energy: -90.298458 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -10.568 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: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -217.655054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.655054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.655054 (E_RNA) where: Base-Base interactions energy: -118.688 where: short stacking energy: -66.850 Base-Backbone interact. energy: -0.385 local terms energy: -98.582256 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -13.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -459.872791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.872791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.872791 (E_RNA) where: Base-Base interactions energy: -308.201 where: short stacking energy: -147.036 Base-Backbone interact. energy: -0.045 local terms energy: -151.626322 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -45.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -458.665738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.665738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.665738 (E_RNA) where: Base-Base interactions energy: -322.146 where: short stacking energy: -138.963 Base-Backbone interact. energy: -0.728 local terms energy: -135.791566 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -19.838 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: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -406.615569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.615569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.615569 (E_RNA) where: Base-Base interactions energy: -285.186 where: short stacking energy: -116.887 Base-Backbone interact. energy: -0.447 local terms energy: -120.981946 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -26.118 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: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -395.553501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.553501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.553501 (E_RNA) where: Base-Base interactions energy: -264.672 where: short stacking energy: -115.650 Base-Backbone interact. energy: -0.198 local terms energy: -130.683767 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -30.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -374.890971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.890971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.890971 (E_RNA) where: Base-Base interactions energy: -265.246 where: short stacking energy: -101.053 Base-Backbone interact. energy: -0.091 local terms energy: -109.554437 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -26.022 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: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -321.148425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.148425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.148425 (E_RNA) where: Base-Base interactions energy: -210.958 where: short stacking energy: -98.911 Base-Backbone interact. energy: -0.045 local terms energy: -110.145044 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -24.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -378.849110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.849110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.849110 (E_RNA) where: Base-Base interactions energy: -256.555 where: short stacking energy: -108.892 Base-Backbone interact. energy: -0.240 local terms energy: -122.054775 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -29.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -217.847513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.847513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.847513 (E_RNA) where: Base-Base interactions energy: -140.549 where: short stacking energy: -79.896 Base-Backbone interact. energy: 5.764 local terms energy: -83.063242 where: bonds (distance) C4'-P energy: -10.277 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -11.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -234.679944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.679944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.679944 (E_RNA) where: Base-Base interactions energy: -141.657 where: short stacking energy: -80.602 Base-Backbone interact. energy: -0.907 local terms energy: -92.116173 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -11.546 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -15.267 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: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -198.038083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.038083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.038083 (E_RNA) where: Base-Base interactions energy: -120.569 where: short stacking energy: -63.554 Base-Backbone interact. energy: -0.408 local terms energy: -77.061160 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -10.584 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -4.264 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: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -463.332459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.332459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.332459 (E_RNA) where: Base-Base interactions energy: -304.676 where: short stacking energy: -146.437 Base-Backbone interact. energy: -0.062 local terms energy: -158.594982 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -421.746789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.746789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.746789 (E_RNA) where: Base-Base interactions energy: -294.407 where: short stacking energy: -129.225 Base-Backbone interact. energy: -0.811 local terms energy: -126.529456 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -30.873 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: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -457.436650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.436650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.436650 (E_RNA) where: Base-Base interactions energy: -319.711 where: short stacking energy: -144.764 Base-Backbone interact. energy: -0.445 local terms energy: -137.280181 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -40.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -390.163803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.163803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.163803 (E_RNA) where: Base-Base interactions energy: -250.261 where: short stacking energy: -109.635 Base-Backbone interact. energy: -0.487 local terms energy: -139.416618 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -31.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -394.160108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.160108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.160108 (E_RNA) where: Base-Base interactions energy: -265.616 where: short stacking energy: -121.110 Base-Backbone interact. energy: 0.361 local terms energy: -128.904575 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -32.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -382.599733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.599733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.599733 (E_RNA) where: Base-Base interactions energy: -256.104 where: short stacking energy: -103.662 Base-Backbone interact. energy: -0.686 local terms energy: -125.808911 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -32.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -320.269706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.269706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.269706 (E_RNA) where: Base-Base interactions energy: -217.174 where: short stacking energy: -100.624 Base-Backbone interact. energy: 0.179 local terms energy: -103.275340 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -22.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -228.785282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.785282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.785282 (E_RNA) where: Base-Base interactions energy: -121.767 where: short stacking energy: -67.538 Base-Backbone interact. energy: -0.734 local terms energy: -106.285045 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -17.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -247.284749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.284749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.284749 (E_RNA) where: Base-Base interactions energy: -137.622 where: short stacking energy: -77.871 Base-Backbone interact. energy: 0.379 local terms energy: -110.042036 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -22.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -222.791888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.791888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.791888 (E_RNA) where: Base-Base interactions energy: -127.413 where: short stacking energy: -56.619 Base-Backbone interact. energy: -0.434 local terms energy: -94.945223 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -9.522 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: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -455.909404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.909404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.909404 (E_RNA) where: Base-Base interactions energy: -303.838 where: short stacking energy: -147.849 Base-Backbone interact. energy: -0.549 local terms energy: -151.522224 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -18.242 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: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -429.568220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.568220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.568220 (E_RNA) where: Base-Base interactions energy: -297.329 where: short stacking energy: -126.650 Base-Backbone interact. energy: -0.733 local terms energy: -131.506262 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -30.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -404.078451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.078451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.078451 (E_RNA) where: Base-Base interactions energy: -264.706 where: short stacking energy: -124.775 Base-Backbone interact. energy: -0.581 local terms energy: -138.791088 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -34.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -438.447179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.447179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.447179 (E_RNA) where: Base-Base interactions energy: -302.420 where: short stacking energy: -129.921 Base-Backbone interact. energy: -0.425 local terms energy: -135.602069 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -39.177 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: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -372.598875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.598875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.598875 (E_RNA) where: Base-Base interactions energy: -255.716 where: short stacking energy: -109.168 Base-Backbone interact. energy: -1.810 local terms energy: -115.072302 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -22.905 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: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -370.327967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.327967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.327967 (E_RNA) where: Base-Base interactions energy: -251.354 where: short stacking energy: -118.470 Base-Backbone interact. energy: 1.106 local terms energy: -120.079189 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -15.220 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: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -297.197825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.197825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.197825 (E_RNA) where: Base-Base interactions energy: -190.921 where: short stacking energy: -79.832 Base-Backbone interact. energy: -0.196 local terms energy: -106.081139 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -11.570 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: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -241.065411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.065411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.065411 (E_RNA) where: Base-Base interactions energy: -146.032 where: short stacking energy: -82.547 Base-Backbone interact. energy: -0.818 local terms energy: -94.215537 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -14.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -228.717584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.717584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.717584 (E_RNA) where: Base-Base interactions energy: -127.703 where: short stacking energy: -73.274 Base-Backbone interact. energy: 0.134 local terms energy: -101.148313 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -17.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -220.225728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.225728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.225728 (E_RNA) where: Base-Base interactions energy: -132.167 where: short stacking energy: -60.044 Base-Backbone interact. energy: -1.307 local terms energy: -86.752120 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -5.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -476.818848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.818848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.818848 (E_RNA) where: Base-Base interactions energy: -317.815 where: short stacking energy: -152.960 Base-Backbone interact. energy: -0.026 local terms energy: -158.978354 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -46.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -436.908646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.908646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.908646 (E_RNA) where: Base-Base interactions energy: -302.243 where: short stacking energy: -135.928 Base-Backbone interact. energy: -1.757 local terms energy: -132.908123 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -31.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -399.176360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.176360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.176360 (E_RNA) where: Base-Base interactions energy: -268.590 where: short stacking energy: -120.993 Base-Backbone interact. energy: -0.485 local terms energy: -130.100795 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -36.532 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: 173 Temperature: 1.050000 Total energy: -427.581979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.581979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.581979 (E_RNA) where: Base-Base interactions energy: -300.562 where: short stacking energy: -129.904 Base-Backbone interact. energy: -0.628 local terms energy: -126.391696 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -34.521 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: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -402.903059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.903059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.903059 (E_RNA) where: Base-Base interactions energy: -285.541 where: short stacking energy: -119.644 Base-Backbone interact. energy: -0.282 local terms energy: -117.079782 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -31.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -378.142156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.142156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.142156 (E_RNA) where: Base-Base interactions energy: -253.977 where: short stacking energy: -104.166 Base-Backbone interact. energy: -0.468 local terms energy: -123.696935 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -34.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -321.876628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.876628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.876628 (E_RNA) where: Base-Base interactions energy: -204.877 where: short stacking energy: -87.939 Base-Backbone interact. energy: -0.090 local terms energy: -116.909342 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -22.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -214.650272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.650272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.650272 (E_RNA) where: Base-Base interactions energy: -117.271 where: short stacking energy: -53.435 Base-Backbone interact. energy: -0.403 local terms energy: -96.977080 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -8.591 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: 173 Temperature: 1.300000 Total energy: -218.257760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.257760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.257760 (E_RNA) where: Base-Base interactions energy: -127.709 where: short stacking energy: -63.953 Base-Backbone interact. energy: -0.350 local terms energy: -90.198451 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -12.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -196.649451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.649451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.649451 (E_RNA) where: Base-Base interactions energy: -105.595 where: short stacking energy: -53.148 Base-Backbone interact. energy: 0.254 local terms energy: -91.308220 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -5.951 tors. eta vs tors. theta energy: -11.226 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: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -466.724609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.724609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.724609 (E_RNA) where: Base-Base interactions energy: -314.842 where: short stacking energy: -143.338 Base-Backbone interact. energy: -0.026 local terms energy: -151.855712 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -441.806230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.806230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.806230 (E_RNA) where: Base-Base interactions energy: -308.355 where: short stacking energy: -129.611 Base-Backbone interact. energy: -0.009 local terms energy: -133.442260 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -34.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -449.885739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.885739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.885739 (E_RNA) where: Base-Base interactions energy: -309.118 where: short stacking energy: -134.937 Base-Backbone interact. energy: 0.122 local terms energy: -140.889880 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -20.649 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: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -411.943699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.943699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.943699 (E_RNA) where: Base-Base interactions energy: -273.802 where: short stacking energy: -129.154 Base-Backbone interact. energy: -0.263 local terms energy: -137.878884 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -35.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -392.948477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.948477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.948477 (E_RNA) where: Base-Base interactions energy: -262.683 where: short stacking energy: -111.432 Base-Backbone interact. energy: -0.461 local terms energy: -129.804135 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -31.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -377.989560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.989560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.989560 (E_RNA) where: Base-Base interactions energy: -258.594 where: short stacking energy: -117.043 Base-Backbone interact. energy: -1.705 local terms energy: -117.690498 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -34.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -270.825795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.825795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.825795 (E_RNA) where: Base-Base interactions energy: -178.515 where: short stacking energy: -82.534 Base-Backbone interact. energy: -0.602 local terms energy: -91.708054 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -6.344 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: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -322.903008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.903008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.903008 (E_RNA) where: Base-Base interactions energy: -221.798 where: short stacking energy: -104.667 Base-Backbone interact. energy: 2.563 local terms energy: -103.667783 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -25.588 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: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -202.279777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.279777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.279777 (E_RNA) where: Base-Base interactions energy: -111.306 where: short stacking energy: -62.711 Base-Backbone interact. energy: -1.115 local terms energy: -89.859206 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -3.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -213.175113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.175113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.175113 (E_RNA) where: Base-Base interactions energy: -125.442 where: short stacking energy: -63.490 Base-Backbone interact. energy: 1.016 local terms energy: -88.748788 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -4.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -464.048344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.048344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.048344 (E_RNA) where: Base-Base interactions energy: -310.054 where: short stacking energy: -145.272 Base-Backbone interact. energy: -0.258 local terms energy: -153.736483 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -43.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -449.090543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.090543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.090543 (E_RNA) where: Base-Base interactions energy: -303.455 where: short stacking energy: -136.903 Base-Backbone interact. energy: -0.975 local terms energy: -144.659847 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -33.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -459.015798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.015798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.015798 (E_RNA) where: Base-Base interactions energy: -319.454 where: short stacking energy: -138.522 Base-Backbone interact. energy: -1.160 local terms energy: -138.402113 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -42.221 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: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -408.937125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.937125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.937125 (E_RNA) where: Base-Base interactions energy: -278.847 where: short stacking energy: -120.083 Base-Backbone interact. energy: 2.285 local terms energy: -132.374649 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -372.759125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.759125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.759125 (E_RNA) where: Base-Base interactions energy: -244.980 where: short stacking energy: -118.986 Base-Backbone interact. energy: 0.480 local terms energy: -128.259080 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -12.387 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: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -381.432342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.432342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.432342 (E_RNA) where: Base-Base interactions energy: -262.471 where: short stacking energy: -115.776 Base-Backbone interact. energy: -0.194 local terms energy: -118.767450 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -30.264 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: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -287.483966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.483966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.483966 (E_RNA) where: Base-Base interactions energy: -195.280 where: short stacking energy: -76.053 Base-Backbone interact. energy: 2.094 local terms energy: -94.298240 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -14.584 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: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -317.285131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.285131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.285131 (E_RNA) where: Base-Base interactions energy: -204.661 where: short stacking energy: -100.957 Base-Backbone interact. energy: -0.447 local terms energy: -112.177085 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -23.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -216.803404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.803404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.803404 (E_RNA) where: Base-Base interactions energy: -116.784 where: short stacking energy: -64.427 Base-Backbone interact. energy: -0.325 local terms energy: -99.694571 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -33.128 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -5.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -213.751189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.751189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.751189 (E_RNA) where: Base-Base interactions energy: -119.197 where: short stacking energy: -68.007 Base-Backbone interact. energy: -0.167 local terms energy: -94.387452 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -7.555 tors. eta vs tors. theta energy: -12.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -444.987494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.987494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.987494 (E_RNA) where: Base-Base interactions energy: -307.624 where: short stacking energy: -121.005 Base-Backbone interact. energy: -0.407 local terms energy: -136.956198 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -30.840 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: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -455.550469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.550469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.550469 (E_RNA) where: Base-Base interactions energy: -309.863 where: short stacking energy: -144.502 Base-Backbone interact. energy: -0.478 local terms energy: -145.209812 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -40.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -449.088594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.088594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.088594 (E_RNA) where: Base-Base interactions energy: -312.809 where: short stacking energy: -130.483 Base-Backbone interact. energy: -1.330 local terms energy: -134.950116 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -38.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -404.832658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.832658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.832658 (E_RNA) where: Base-Base interactions energy: -265.110 where: short stacking energy: -113.129 Base-Backbone interact. energy: -0.538 local terms energy: -139.185260 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -33.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -377.842006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.842006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.842006 (E_RNA) where: Base-Base interactions energy: -255.950 where: short stacking energy: -108.878 Base-Backbone interact. energy: -0.205 local terms energy: -121.687583 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -28.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -375.059276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.059276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.059276 (E_RNA) where: Base-Base interactions energy: -259.262 where: short stacking energy: -121.789 Base-Backbone interact. energy: -1.148 local terms energy: -114.649216 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -28.391 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: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -313.917770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.917770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.917770 (E_RNA) where: Base-Base interactions energy: -200.520 where: short stacking energy: -95.715 Base-Backbone interact. energy: 0.296 local terms energy: -113.693551 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -25.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -265.611691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.611691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.611691 (E_RNA) where: Base-Base interactions energy: -171.157 where: short stacking energy: -81.110 Base-Backbone interact. energy: -0.853 local terms energy: -93.601767 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -14.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -215.527706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.527706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.527706 (E_RNA) where: Base-Base interactions energy: -118.294 where: short stacking energy: -71.437 Base-Backbone interact. energy: -0.189 local terms energy: -97.044915 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -13.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -235.023539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.023539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.023539 (E_RNA) where: Base-Base interactions energy: -149.449 where: short stacking energy: -71.459 Base-Backbone interact. energy: -1.536 local terms energy: -84.038663 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -5.411 tors. eta vs tors. theta energy: -20.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -449.123048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.123048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.123048 (E_RNA) where: Base-Base interactions energy: -307.457 where: short stacking energy: -129.729 Base-Backbone interact. energy: -1.193 local terms energy: -140.472896 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -38.730 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: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -464.897613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.897613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.897613 (E_RNA) where: Base-Base interactions energy: -324.850 where: short stacking energy: -143.236 Base-Backbone interact. energy: -0.068 local terms energy: -139.979821 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -22.170 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: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -444.998990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.998990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.998990 (E_RNA) where: Base-Base interactions energy: -303.061 where: short stacking energy: -136.155 Base-Backbone interact. energy: -0.109 local terms energy: -141.829244 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -43.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -396.099247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.099247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.099247 (E_RNA) where: Base-Base interactions energy: -266.019 where: short stacking energy: -122.305 Base-Backbone interact. energy: -0.058 local terms energy: -130.022036 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -13.729 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: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -388.327067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.327067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.327067 (E_RNA) where: Base-Base interactions energy: -241.972 where: short stacking energy: -107.534 Base-Backbone interact. energy: -0.454 local terms energy: -145.900851 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -32.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -365.348912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.348912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.348912 (E_RNA) where: Base-Base interactions energy: -257.662 where: short stacking energy: -106.050 Base-Backbone interact. energy: 0.120 local terms energy: -107.806931 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -25.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -312.399873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.399873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.399873 (E_RNA) where: Base-Base interactions energy: -188.528 where: short stacking energy: -95.528 Base-Backbone interact. energy: -0.191 local terms energy: -123.681096 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -21.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -225.176413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.176413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.176413 (E_RNA) where: Base-Base interactions energy: -138.035 where: short stacking energy: -53.570 Base-Backbone interact. energy: 0.201 local terms energy: -87.342702 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -7.434 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: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -187.065563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.065563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.065563 (E_RNA) where: Base-Base interactions energy: -107.760 where: short stacking energy: -52.660 Base-Backbone interact. energy: -0.397 local terms energy: -78.909011 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -13.022 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: 3.501 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: 177 Temperature: 1.350000 Total energy: -199.164852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.164852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.164852 (E_RNA) where: Base-Base interactions energy: -115.559 where: short stacking energy: -63.187 Base-Backbone interact. energy: -1.003 local terms energy: -82.603069 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -6.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -464.481525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.481525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.481525 (E_RNA) where: Base-Base interactions energy: -318.917 where: short stacking energy: -139.580 Base-Backbone interact. energy: -0.739 local terms energy: -144.824989 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -42.475 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: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -445.229044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.229044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.229044 (E_RNA) where: Base-Base interactions energy: -306.508 where: short stacking energy: -135.566 Base-Backbone interact. energy: -1.233 local terms energy: -137.488305 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -32.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -444.742521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.742521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.742521 (E_RNA) where: Base-Base interactions energy: -298.317 where: short stacking energy: -141.724 Base-Backbone interact. energy: -0.411 local terms energy: -146.014537 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -44.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -406.574439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.574439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.574439 (E_RNA) where: Base-Base interactions energy: -275.266 where: short stacking energy: -120.846 Base-Backbone interact. energy: -0.237 local terms energy: -131.071337 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -34.285 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: 178 Temperature: 1.100000 Total energy: -375.463999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.463999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.463999 (E_RNA) where: Base-Base interactions energy: -258.699 where: short stacking energy: -110.115 Base-Backbone interact. energy: -0.152 local terms energy: -116.612610 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -29.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -375.573574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.573574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.573574 (E_RNA) where: Base-Base interactions energy: -259.123 where: short stacking energy: -113.487 Base-Backbone interact. energy: -0.183 local terms energy: -116.268150 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -29.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -248.157243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.157243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.157243 (E_RNA) where: Base-Base interactions energy: -145.365 where: short stacking energy: -73.702 Base-Backbone interact. energy: -0.500 local terms energy: -102.292674 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -11.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -280.687340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.687340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.687340 (E_RNA) where: Base-Base interactions energy: -177.941 where: short stacking energy: -82.323 Base-Backbone interact. energy: -0.064 local terms energy: -102.682511 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -21.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -169.082431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.082431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.082431 (E_RNA) where: Base-Base interactions energy: -94.821 where: short stacking energy: -51.232 Base-Backbone interact. energy: -1.193 local terms energy: -73.068437 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -12.775 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -7.551 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: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -220.143437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.143437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.143437 (E_RNA) where: Base-Base interactions energy: -124.890 where: short stacking energy: -57.369 Base-Backbone interact. energy: -0.459 local terms energy: -94.793749 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -3.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -469.959934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.959934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.959934 (E_RNA) where: Base-Base interactions energy: -322.439 where: short stacking energy: -144.657 Base-Backbone interact. energy: -0.958 local terms energy: -146.562690 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -43.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -448.379513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.379513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.379513 (E_RNA) where: Base-Base interactions energy: -302.841 where: short stacking energy: -132.843 Base-Backbone interact. energy: -0.101 local terms energy: -145.437651 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -44.213 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: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -432.502129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.502129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.502129 (E_RNA) where: Base-Base interactions energy: -289.083 where: short stacking energy: -125.290 Base-Backbone interact. energy: -0.846 local terms energy: -142.572926 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -32.068 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: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -404.859042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.859042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.859042 (E_RNA) where: Base-Base interactions energy: -278.900 where: short stacking energy: -124.883 Base-Backbone interact. energy: -0.108 local terms energy: -125.851036 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -28.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -400.569864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.569864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.569864 (E_RNA) where: Base-Base interactions energy: -268.281 where: short stacking energy: -114.075 Base-Backbone interact. energy: -0.127 local terms energy: -132.161760 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -33.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -344.324029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.324029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.324029 (E_RNA) where: Base-Base interactions energy: -223.666 where: short stacking energy: -97.010 Base-Backbone interact. energy: -0.219 local terms energy: -120.438823 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -26.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -239.546291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.546291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.546291 (E_RNA) where: Base-Base interactions energy: -127.563 where: short stacking energy: -73.689 Base-Backbone interact. energy: -0.426 local terms energy: -111.557572 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -17.910 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: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -294.309608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.309608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.309608 (E_RNA) where: Base-Base interactions energy: -193.666 where: short stacking energy: -95.955 Base-Backbone interact. energy: 4.809 local terms energy: -105.451807 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -19.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -150.461997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.461997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.461997 (E_RNA) where: Base-Base interactions energy: -52.137 where: short stacking energy: -43.206 Base-Backbone interact. energy: -0.473 local terms energy: -97.851348 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -5.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -225.389127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.389127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.389127 (E_RNA) where: Base-Base interactions energy: -132.877 where: short stacking energy: -70.435 Base-Backbone interact. energy: 0.477 local terms energy: -92.988840 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -10.024 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: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -466.541194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.541194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.541194 (E_RNA) where: Base-Base interactions energy: -316.819 where: short stacking energy: -145.645 Base-Backbone interact. energy: -0.145 local terms energy: -149.577326 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -42.204 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: 2, replica: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -469.001425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.001425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.001425 (E_RNA) where: Base-Base interactions energy: -315.811 where: short stacking energy: -137.838 Base-Backbone interact. energy: -0.687 local terms energy: -152.502983 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -21.560 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: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -427.315994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.315994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.315994 (E_RNA) where: Base-Base interactions energy: -296.496 where: short stacking energy: -133.925 Base-Backbone interact. energy: -0.485 local terms energy: -130.335316 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -33.658 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: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -418.021598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.021598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.021598 (E_RNA) where: Base-Base interactions energy: -291.623 where: short stacking energy: -128.342 Base-Backbone interact. energy: -1.225 local terms energy: -125.173408 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -26.731 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: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -376.579946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.579946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.579946 (E_RNA) where: Base-Base interactions energy: -250.667 where: short stacking energy: -113.403 Base-Backbone interact. energy: -0.369 local terms energy: -125.543816 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -31.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -360.985012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.985012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.985012 (E_RNA) where: Base-Base interactions energy: -227.536 where: short stacking energy: -103.339 Base-Backbone interact. energy: 2.875 local terms energy: -136.324076 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -28.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -318.844791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.844791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.844791 (E_RNA) where: Base-Base interactions energy: -212.523 where: short stacking energy: -93.975 Base-Backbone interact. energy: -0.270 local terms energy: -106.051946 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -25.341 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: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -227.880969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.880969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.880969 (E_RNA) where: Base-Base interactions energy: -126.881 where: short stacking energy: -65.821 Base-Backbone interact. energy: -0.335 local terms energy: -100.664497 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -12.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -216.891129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.891129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.891129 (E_RNA) where: Base-Base interactions energy: -117.673 where: short stacking energy: -60.381 Base-Backbone interact. energy: 0.312 local terms energy: -99.530924 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -14.548 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: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -133.102077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.102077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.102077 (E_RNA) where: Base-Base interactions energy: -60.198 where: short stacking energy: -56.645 Base-Backbone interact. energy: 0.739 local terms energy: -73.642845 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -3.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -467.534520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.534520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.534520 (E_RNA) where: Base-Base interactions energy: -317.679 where: short stacking energy: -146.466 Base-Backbone interact. energy: -0.207 local terms energy: -149.648045 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -465.144871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.144871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.144871 (E_RNA) where: Base-Base interactions energy: -321.020 where: short stacking energy: -142.456 Base-Backbone interact. energy: -0.988 local terms energy: -143.137296 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -38.485 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: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -415.847475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.847475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.847475 (E_RNA) where: Base-Base interactions energy: -274.183 where: short stacking energy: -129.786 Base-Backbone interact. energy: -0.071 local terms energy: -141.593288 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -32.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -386.987145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.987145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.987145 (E_RNA) where: Base-Base interactions energy: -267.345 where: short stacking energy: -121.673 Base-Backbone interact. energy: -0.036 local terms energy: -119.606405 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -36.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -405.152815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.152815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.152815 (E_RNA) where: Base-Base interactions energy: -272.442 where: short stacking energy: -116.521 Base-Backbone interact. energy: -0.541 local terms energy: -132.169603 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -33.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -372.503299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.503299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.503299 (E_RNA) where: Base-Base interactions energy: -248.581 where: short stacking energy: -110.515 Base-Backbone interact. energy: -0.332 local terms energy: -123.590241 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -29.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -328.966947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.966947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.966947 (E_RNA) where: Base-Base interactions energy: -215.430 where: short stacking energy: -99.585 Base-Backbone interact. energy: -0.572 local terms energy: -112.964716 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -19.466 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: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -236.177665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.177665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.177665 (E_RNA) where: Base-Base interactions energy: -131.190 where: short stacking energy: -74.902 Base-Backbone interact. energy: -0.260 local terms energy: -104.727849 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -16.598 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: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -182.613733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.613733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.613733 (E_RNA) where: Base-Base interactions energy: -101.995 where: short stacking energy: -48.910 Base-Backbone interact. energy: 1.564 local terms energy: -82.183008 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: 0.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -134.166097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.166097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.166097 (E_RNA) where: Base-Base interactions energy: -51.589 where: short stacking energy: -39.279 Base-Backbone interact. energy: 2.532 local terms energy: -85.109363 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: 2.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -475.478467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.478467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.478467 (E_RNA) where: Base-Base interactions energy: -332.976 where: short stacking energy: -143.309 Base-Backbone interact. energy: -0.574 local terms energy: -141.928807 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -39.003 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: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -454.836455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.836455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.836455 (E_RNA) where: Base-Base interactions energy: -299.493 where: short stacking energy: -133.334 Base-Backbone interact. energy: -0.093 local terms energy: -155.250940 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -41.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -422.089327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.089327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.089327 (E_RNA) where: Base-Base interactions energy: -280.420 where: short stacking energy: -118.433 Base-Backbone interact. energy: -0.090 local terms energy: -141.579576 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -32.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -401.292649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.292649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.292649 (E_RNA) where: Base-Base interactions energy: -273.476 where: short stacking energy: -111.955 Base-Backbone interact. energy: -0.185 local terms energy: -127.632391 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -30.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -380.578741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.578741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.578741 (E_RNA) where: Base-Base interactions energy: -252.913 where: short stacking energy: -109.309 Base-Backbone interact. energy: 0.104 local terms energy: -127.769079 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -31.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -394.877645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.877645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.877645 (E_RNA) where: Base-Base interactions energy: -272.890 where: short stacking energy: -116.873 Base-Backbone interact. energy: -0.432 local terms energy: -121.555180 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -30.586 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: 182 Temperature: 1.200000 Total energy: -371.437947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.437947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.437947 (E_RNA) where: Base-Base interactions energy: -241.067 where: short stacking energy: -110.350 Base-Backbone interact. energy: -0.379 local terms energy: -129.991548 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -32.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -223.111428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.111428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.111428 (E_RNA) where: Base-Base interactions energy: -123.144 where: short stacking energy: -67.608 Base-Backbone interact. energy: -0.465 local terms energy: -99.503118 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -8.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -211.564555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.564555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.564555 (E_RNA) where: Base-Base interactions energy: -116.149 where: short stacking energy: -64.923 Base-Backbone interact. energy: -0.222 local terms energy: -95.193804 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -8.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -134.461039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.461039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.461039 (E_RNA) where: Base-Base interactions energy: -48.662 where: short stacking energy: -47.990 Base-Backbone interact. energy: -0.112 local terms energy: -85.686930 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -6.221 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: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -469.955705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.955705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.955705 (E_RNA) where: Base-Base interactions energy: -317.572 where: short stacking energy: -127.389 Base-Backbone interact. energy: 1.730 local terms energy: -154.113654 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -39.838 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: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -423.817324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.817324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.817324 (E_RNA) where: Base-Base interactions energy: -292.018 where: short stacking energy: -132.302 Base-Backbone interact. energy: -0.212 local terms energy: -131.587188 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -20.486 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: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -447.110647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.110647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.110647 (E_RNA) where: Base-Base interactions energy: -301.218 where: short stacking energy: -141.886 Base-Backbone interact. energy: -0.039 local terms energy: -145.854419 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -43.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -386.537919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.537919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.537919 (E_RNA) where: Base-Base interactions energy: -257.392 where: short stacking energy: -107.374 Base-Backbone interact. energy: -2.585 local terms energy: -126.560808 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -28.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -378.814675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.814675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.814675 (E_RNA) where: Base-Base interactions energy: -254.703 where: short stacking energy: -106.608 Base-Backbone interact. energy: -0.294 local terms energy: -123.817724 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -27.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -406.806856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.806856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.806856 (E_RNA) where: Base-Base interactions energy: -291.371 where: short stacking energy: -106.313 Base-Backbone interact. energy: -1.546 local terms energy: -113.889615 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -28.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -356.207084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.207084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.207084 (E_RNA) where: Base-Base interactions energy: -237.418 where: short stacking energy: -111.878 Base-Backbone interact. energy: -0.237 local terms energy: -118.551941 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -31.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -247.750111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.750111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.750111 (E_RNA) where: Base-Base interactions energy: -144.056 where: short stacking energy: -86.838 Base-Backbone interact. energy: 0.847 local terms energy: -104.541020 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -19.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -196.781375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.781375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.781375 (E_RNA) where: Base-Base interactions energy: -114.026 where: short stacking energy: -59.370 Base-Backbone interact. energy: -1.248 local terms energy: -81.506700 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -15.038 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -2.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -123.910753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.910753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.910753 (E_RNA) where: Base-Base interactions energy: -44.387 where: short stacking energy: -41.486 Base-Backbone interact. energy: -0.604 local terms energy: -78.919231 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -0.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -471.924332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.924332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.924332 (E_RNA) where: Base-Base interactions energy: -314.554 where: short stacking energy: -141.637 Base-Backbone interact. energy: -2.489 local terms energy: -154.881363 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -43.074 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: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -418.304377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.304377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.304377 (E_RNA) where: Base-Base interactions energy: -296.704 where: short stacking energy: -146.503 Base-Backbone interact. energy: 2.051 local terms energy: -123.651540 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -32.289 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: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -436.147516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.147516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.147516 (E_RNA) where: Base-Base interactions energy: -291.250 where: short stacking energy: -138.691 Base-Backbone interact. energy: -0.057 local terms energy: -144.840301 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -42.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -421.683705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.683705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.683705 (E_RNA) where: Base-Base interactions energy: -278.123 where: short stacking energy: -137.351 Base-Backbone interact. energy: -0.498 local terms energy: -143.063028 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -19.376 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: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -398.202675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.202675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.202675 (E_RNA) where: Base-Base interactions energy: -276.855 where: short stacking energy: -118.072 Base-Backbone interact. energy: 0.405 local terms energy: -121.751806 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -27.179 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: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -370.422309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.422309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.422309 (E_RNA) where: Base-Base interactions energy: -239.584 where: short stacking energy: -93.317 Base-Backbone interact. energy: -0.001 local terms energy: -130.836952 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -28.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -358.096502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.096502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.096502 (E_RNA) where: Base-Base interactions energy: -246.434 where: short stacking energy: -101.128 Base-Backbone interact. energy: -0.265 local terms energy: -111.397702 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -27.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -236.587063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.587063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.587063 (E_RNA) where: Base-Base interactions energy: -134.488 where: short stacking energy: -75.052 Base-Backbone interact. energy: 0.115 local terms energy: -102.213668 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -19.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -228.216740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.216740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.216740 (E_RNA) where: Base-Base interactions energy: -144.040 where: short stacking energy: -70.912 Base-Backbone interact. energy: 1.484 local terms energy: -85.660186 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -9.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -156.746260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.746260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.746260 (E_RNA) where: Base-Base interactions energy: -57.143 where: short stacking energy: -35.950 Base-Backbone interact. energy: -0.805 local terms energy: -98.797904 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -5.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -472.868121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.868121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.868121 (E_RNA) where: Base-Base interactions energy: -320.996 where: short stacking energy: -143.733 Base-Backbone interact. energy: 0.026 local terms energy: -151.898425 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -414.004591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.004591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.004591 (E_RNA) where: Base-Base interactions energy: -284.131 where: short stacking energy: -137.009 Base-Backbone interact. energy: 0.119 local terms energy: -129.992801 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -29.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -452.455507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.455507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.455507 (E_RNA) where: Base-Base interactions energy: -300.465 where: short stacking energy: -136.946 Base-Backbone interact. energy: -0.298 local terms energy: -151.692105 where: bonds (distance) C4'-P energy: -31.730 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -419.577176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.577176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.577176 (E_RNA) where: Base-Base interactions energy: -276.420 where: short stacking energy: -123.247 Base-Backbone interact. energy: -0.500 local terms energy: -142.656623 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -34.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -400.421468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.421468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.421468 (E_RNA) where: Base-Base interactions energy: -276.294 where: short stacking energy: -104.885 Base-Backbone interact. energy: -0.600 local terms energy: -123.527938 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -19.342 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: 6, replica: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -374.883299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.883299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.883299 (E_RNA) where: Base-Base interactions energy: -248.896 where: short stacking energy: -111.835 Base-Backbone interact. energy: -0.118 local terms energy: -125.868944 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -36.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -348.830300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.830300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.830300 (E_RNA) where: Base-Base interactions energy: -230.004 where: short stacking energy: -105.649 Base-Backbone interact. energy: -0.149 local terms energy: -118.677631 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -32.255 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: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -251.241556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.241556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.241556 (E_RNA) where: Base-Base interactions energy: -148.198 where: short stacking energy: -89.087 Base-Backbone interact. energy: 0.625 local terms energy: -103.668556 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -16.209 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: 185 Temperature: 1.300000 Total energy: -233.050207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.050207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.050207 (E_RNA) where: Base-Base interactions energy: -145.248 where: short stacking energy: -90.856 Base-Backbone interact. energy: -1.355 local terms energy: -86.446784 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -15.714 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: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -168.680246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.680246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.680246 (E_RNA) where: Base-Base interactions energy: -88.728 where: short stacking energy: -51.635 Base-Backbone interact. energy: -1.364 local terms energy: -78.588392 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -5.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -477.374271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.374271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.374271 (E_RNA) where: Base-Base interactions energy: -324.128 where: short stacking energy: -145.002 Base-Backbone interact. energy: -1.297 local terms energy: -151.948612 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -40.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -418.337909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.337909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.337909 (E_RNA) where: Base-Base interactions energy: -282.629 where: short stacking energy: -114.391 Base-Backbone interact. energy: -0.372 local terms energy: -135.336799 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -28.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -442.977550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.977550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.977550 (E_RNA) where: Base-Base interactions energy: -301.590 where: short stacking energy: -147.118 Base-Backbone interact. energy: -0.090 local terms energy: -141.298138 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -21.714 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: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -392.377368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.377368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.377368 (E_RNA) where: Base-Base interactions energy: -261.171 where: short stacking energy: -105.976 Base-Backbone interact. energy: -0.071 local terms energy: -131.135503 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -26.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -397.923178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.923178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.923178 (E_RNA) where: Base-Base interactions energy: -275.643 where: short stacking energy: -116.144 Base-Backbone interact. energy: -0.628 local terms energy: -121.652544 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -30.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -370.733542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.733542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.733542 (E_RNA) where: Base-Base interactions energy: -240.811 where: short stacking energy: -111.185 Base-Backbone interact. energy: -1.107 local terms energy: -128.815213 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -24.698 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: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -371.305287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.305287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.305287 (E_RNA) where: Base-Base interactions energy: -245.616 where: short stacking energy: -98.687 Base-Backbone interact. energy: -0.163 local terms energy: -125.527173 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -27.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -267.009999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.009999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.009999 (E_RNA) where: Base-Base interactions energy: -154.595 where: short stacking energy: -96.204 Base-Backbone interact. energy: 1.187 local terms energy: -113.601313 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -21.523 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: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -182.412669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.412669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.412669 (E_RNA) where: Base-Base interactions energy: -90.662 where: short stacking energy: -57.375 Base-Backbone interact. energy: -0.245 local terms energy: -91.505655 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -6.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -212.148491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.148491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.148491 (E_RNA) where: Base-Base interactions energy: -131.780 where: short stacking energy: -72.207 Base-Backbone interact. energy: 1.043 local terms energy: -81.411238 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -5.281 tors. eta vs tors. theta energy: -6.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -489.407192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.407192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.407192 (E_RNA) where: Base-Base interactions energy: -335.180 where: short stacking energy: -138.423 Base-Backbone interact. energy: -0.065 local terms energy: -154.161985 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -39.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -446.974442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.974442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.974442 (E_RNA) where: Base-Base interactions energy: -302.185 where: short stacking energy: -141.088 Base-Backbone interact. energy: -0.087 local terms energy: -144.702267 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -43.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -399.375731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.375731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.375731 (E_RNA) where: Base-Base interactions energy: -276.481 where: short stacking energy: -120.318 Base-Backbone interact. energy: -0.144 local terms energy: -122.751214 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -30.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -393.661905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.661905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.661905 (E_RNA) where: Base-Base interactions energy: -257.376 where: short stacking energy: -119.110 Base-Backbone interact. energy: -0.167 local terms energy: -136.118260 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -35.777 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: 5, replica: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -406.098105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.098105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.098105 (E_RNA) where: Base-Base interactions energy: -264.812 where: short stacking energy: -119.517 Base-Backbone interact. energy: -0.390 local terms energy: -140.896967 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -23.471 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: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -361.158910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.158910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.158910 (E_RNA) where: Base-Base interactions energy: -252.524 where: short stacking energy: -99.745 Base-Backbone interact. energy: -0.204 local terms energy: -108.431472 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -22.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -374.728804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.728804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.728804 (E_RNA) where: Base-Base interactions energy: -249.218 where: short stacking energy: -109.011 Base-Backbone interact. energy: 0.672 local terms energy: -126.183266 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -16.978 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: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -232.984674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.984674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.984674 (E_RNA) where: Base-Base interactions energy: -126.496 where: short stacking energy: -65.462 Base-Backbone interact. energy: -0.145 local terms energy: -106.343989 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -4.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -132.375373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.375373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.375373 (E_RNA) where: Base-Base interactions energy: -50.211 where: short stacking energy: -41.014 Base-Backbone interact. energy: -0.208 local terms energy: -81.955685 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -3.770 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: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -216.665151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.665151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.665151 (E_RNA) where: Base-Base interactions energy: -121.947 where: short stacking energy: -59.884 Base-Backbone interact. energy: -0.373 local terms energy: -94.344630 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -6.676 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: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -475.298646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.298646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.298646 (E_RNA) where: Base-Base interactions energy: -327.156 where: short stacking energy: -144.737 Base-Backbone interact. energy: -0.107 local terms energy: -148.035534 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -42.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -447.781125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.781125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.781125 (E_RNA) where: Base-Base interactions energy: -298.333 where: short stacking energy: -137.025 Base-Backbone interact. energy: -0.030 local terms energy: -149.417685 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -23.103 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: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -413.023936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.023936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.023936 (E_RNA) where: Base-Base interactions energy: -283.944 where: short stacking energy: -115.227 Base-Backbone interact. energy: -0.480 local terms energy: -128.599270 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -30.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -396.502047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.502047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.502047 (E_RNA) where: Base-Base interactions energy: -269.564 where: short stacking energy: -118.739 Base-Backbone interact. energy: -0.008 local terms energy: -126.930298 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -27.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -368.156755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.156755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.156755 (E_RNA) where: Base-Base interactions energy: -241.230 where: short stacking energy: -103.379 Base-Backbone interact. energy: -0.442 local terms energy: -126.484514 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -24.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -369.200852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.200852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.200852 (E_RNA) where: Base-Base interactions energy: -254.990 where: short stacking energy: -99.939 Base-Backbone interact. energy: -1.159 local terms energy: -113.051559 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -24.728 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: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -369.305525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.305525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.305525 (E_RNA) where: Base-Base interactions energy: -238.441 where: short stacking energy: -109.763 Base-Backbone interact. energy: 0.390 local terms energy: -131.254176 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -25.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -237.158390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.158390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.158390 (E_RNA) where: Base-Base interactions energy: -135.987 where: short stacking energy: -75.812 Base-Backbone interact. energy: -0.057 local terms energy: -101.114654 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -10.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -210.546108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.546108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.546108 (E_RNA) where: Base-Base interactions energy: -119.135 where: short stacking energy: -67.900 Base-Backbone interact. energy: -0.362 local terms energy: -91.049432 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -7.190 tors. eta vs tors. theta energy: -5.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -123.897338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.897338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.897338 (E_RNA) where: Base-Base interactions energy: -36.637 where: short stacking energy: -35.093 Base-Backbone interact. energy: -0.322 local terms energy: -86.938139 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -3.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -460.847333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.847333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.847333 (E_RNA) where: Base-Base interactions energy: -316.234 where: short stacking energy: -139.206 Base-Backbone interact. energy: -0.566 local terms energy: -144.047410 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -39.414 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: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -451.866043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.866043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.866043 (E_RNA) where: Base-Base interactions energy: -305.380 where: short stacking energy: -142.143 Base-Backbone interact. energy: -0.861 local terms energy: -145.625097 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -42.208 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: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -410.400567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.400567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.400567 (E_RNA) where: Base-Base interactions energy: -285.621 where: short stacking energy: -127.020 Base-Backbone interact. energy: 0.427 local terms energy: -125.206322 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -34.339 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: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -404.920817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.920817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.920817 (E_RNA) where: Base-Base interactions energy: -260.551 where: short stacking energy: -130.747 Base-Backbone interact. energy: -1.434 local terms energy: -142.935569 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -34.374 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -372.646587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.646587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.646587 (E_RNA) where: Base-Base interactions energy: -238.162 where: short stacking energy: -107.633 Base-Backbone interact. energy: -0.529 local terms energy: -133.955842 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -32.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -368.185236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.185236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.185236 (E_RNA) where: Base-Base interactions energy: -243.479 where: short stacking energy: -107.716 Base-Backbone interact. energy: -0.417 local terms energy: -124.288966 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -27.843 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: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -355.966679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.966679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.966679 (E_RNA) where: Base-Base interactions energy: -236.156 where: short stacking energy: -93.085 Base-Backbone interact. energy: -0.552 local terms energy: -119.259127 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -31.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -254.546260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.546260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.546260 (E_RNA) where: Base-Base interactions energy: -129.575 where: short stacking energy: -77.518 Base-Backbone interact. energy: -0.125 local terms energy: -124.846865 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -21.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -166.079857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.079857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.079857 (E_RNA) where: Base-Base interactions energy: -91.693 where: short stacking energy: -57.218 Base-Backbone interact. energy: 0.352 local terms energy: -74.739602 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: 1.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -138.593323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.593323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.593323 (E_RNA) where: Base-Base interactions energy: -51.327 where: short stacking energy: -48.671 Base-Backbone interact. energy: -0.315 local terms energy: -86.951674 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -0.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -456.923878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.923878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.923878 (E_RNA) where: Base-Base interactions energy: -312.083 where: short stacking energy: -138.653 Base-Backbone interact. energy: -0.628 local terms energy: -144.212432 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -36.817 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: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -451.890069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.890069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.890069 (E_RNA) where: Base-Base interactions energy: -302.828 where: short stacking energy: -145.216 Base-Backbone interact. energy: -0.144 local terms energy: -148.918446 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -43.270 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: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -408.357252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.357252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.357252 (E_RNA) where: Base-Base interactions energy: -276.483 where: short stacking energy: -122.292 Base-Backbone interact. energy: -3.207 local terms energy: -128.666974 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -27.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -404.470408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.470408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.470408 (E_RNA) where: Base-Base interactions energy: -272.061 where: short stacking energy: -113.013 Base-Backbone interact. energy: -1.104 local terms energy: -131.305912 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -19.233 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: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -375.183124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.183124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.183124 (E_RNA) where: Base-Base interactions energy: -247.141 where: short stacking energy: -115.589 Base-Backbone interact. energy: -0.507 local terms energy: -127.535566 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -27.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -388.354996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.354996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.354996 (E_RNA) where: Base-Base interactions energy: -257.475 where: short stacking energy: -119.965 Base-Backbone interact. energy: -0.775 local terms energy: -130.104558 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -32.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -356.252950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.252950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.252950 (E_RNA) where: Base-Base interactions energy: -251.896 where: short stacking energy: -96.487 Base-Backbone interact. energy: -0.602 local terms energy: -103.755119 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -12.517 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -20.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -247.189074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.189074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.189074 (E_RNA) where: Base-Base interactions energy: -140.079 where: short stacking energy: -87.171 Base-Backbone interact. energy: -0.076 local terms energy: -107.034895 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -18.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -150.391503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.391503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.391503 (E_RNA) where: Base-Base interactions energy: -68.678 where: short stacking energy: -56.258 Base-Backbone interact. energy: -1.740 local terms energy: -79.973936 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -12.287 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -13.957 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: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -138.510201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.510201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.510201 (E_RNA) where: Base-Base interactions energy: -56.994 where: short stacking energy: -43.945 Base-Backbone interact. energy: -0.160 local terms energy: -81.356200 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -16.319 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: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -461.525182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.525182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.525182 (E_RNA) where: Base-Base interactions energy: -309.542 where: short stacking energy: -136.427 Base-Backbone interact. energy: -2.111 local terms energy: -149.872324 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -38.020 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: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -442.350588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.350588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.350588 (E_RNA) where: Base-Base interactions energy: -301.158 where: short stacking energy: -137.090 Base-Backbone interact. energy: -0.480 local terms energy: -140.712587 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -42.305 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: 191 Temperature: 1.000000 Total energy: -405.648530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.648530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.648530 (E_RNA) where: Base-Base interactions energy: -266.984 where: short stacking energy: -130.236 Base-Backbone interact. energy: 1.993 local terms energy: -140.657848 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -31.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -398.210794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.210794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.210794 (E_RNA) where: Base-Base interactions energy: -278.053 where: short stacking energy: -121.585 Base-Backbone interact. energy: 0.096 local terms energy: -120.254358 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -30.436 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: 191 Temperature: 1.100000 Total energy: -399.122161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.122161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.122161 (E_RNA) where: Base-Base interactions energy: -273.627 where: short stacking energy: -104.799 Base-Backbone interact. energy: -1.305 local terms energy: -124.190026 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -23.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -378.560405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.560405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.560405 (E_RNA) where: Base-Base interactions energy: -247.362 where: short stacking energy: -108.901 Base-Backbone interact. energy: 3.825 local terms energy: -135.023482 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -32.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -340.616608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.616608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.616608 (E_RNA) where: Base-Base interactions energy: -243.399 where: short stacking energy: -103.134 Base-Backbone interact. energy: -1.557 local terms energy: -95.660427 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -23.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -240.885427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.885427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.885427 (E_RNA) where: Base-Base interactions energy: -139.663 where: short stacking energy: -65.527 Base-Backbone interact. energy: -0.374 local terms energy: -100.848921 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -8.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -146.962392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.962392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.962392 (E_RNA) where: Base-Base interactions energy: -49.167 where: short stacking energy: -44.378 Base-Backbone interact. energy: 0.168 local terms energy: -97.963500 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -2.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -129.342518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.342518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.342518 (E_RNA) where: Base-Base interactions energy: -50.754 where: short stacking energy: -38.536 Base-Backbone interact. energy: -0.622 local terms energy: -77.966329 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -2.548 tors. eta vs tors. theta energy: -5.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -455.629348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.629348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.629348 (E_RNA) where: Base-Base interactions energy: -304.946 where: short stacking energy: -129.049 Base-Backbone interact. energy: -0.633 local terms energy: -150.050111 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -33.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -458.386400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.386400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.386400 (E_RNA) where: Base-Base interactions energy: -304.200 where: short stacking energy: -142.569 Base-Backbone interact. energy: -0.001 local terms energy: -154.185918 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -44.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -413.933267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.933267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.933267 (E_RNA) where: Base-Base interactions energy: -284.610 where: short stacking energy: -128.547 Base-Backbone interact. energy: -0.966 local terms energy: -128.357083 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -30.998 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: 192 Temperature: 1.050000 Total energy: -405.745590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.745590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.745590 (E_RNA) where: Base-Base interactions energy: -268.525 where: short stacking energy: -128.491 Base-Backbone interact. energy: 0.736 local terms energy: -137.957069 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -38.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -402.289201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.289201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.289201 (E_RNA) where: Base-Base interactions energy: -270.426 where: short stacking energy: -133.948 Base-Backbone interact. energy: -0.177 local terms energy: -131.685731 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -38.424 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: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -364.434581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.434581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.434581 (E_RNA) where: Base-Base interactions energy: -249.364 where: short stacking energy: -109.861 Base-Backbone interact. energy: -0.330 local terms energy: -114.740388 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -26.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -342.462970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.462970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.462970 (E_RNA) where: Base-Base interactions energy: -234.278 where: short stacking energy: -88.884 Base-Backbone interact. energy: 0.575 local terms energy: -108.759239 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -18.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -216.904860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.904860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.904860 (E_RNA) where: Base-Base interactions energy: -123.793 where: short stacking energy: -64.368 Base-Backbone interact. energy: 1.069 local terms energy: -94.180853 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -16.573 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -5.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -130.759831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.759831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.759831 (E_RNA) where: Base-Base interactions energy: -43.950 where: short stacking energy: -41.169 Base-Backbone interact. energy: -0.271 local terms energy: -86.539121 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -6.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -134.002683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.002683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.002683 (E_RNA) where: Base-Base interactions energy: -38.143 where: short stacking energy: -38.288 Base-Backbone interact. energy: -0.203 local terms energy: -95.656913 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -4.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -455.039943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.039943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.039943 (E_RNA) where: Base-Base interactions energy: -330.476 where: short stacking energy: -139.089 Base-Backbone interact. energy: -0.274 local terms energy: -124.290563 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -7.779 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: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -455.244468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.244468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.244468 (E_RNA) where: Base-Base interactions energy: -310.109 where: short stacking energy: -144.912 Base-Backbone interact. energy: -0.016 local terms energy: -145.119537 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -42.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -403.810353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.810353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.810353 (E_RNA) where: Base-Base interactions energy: -274.308 where: short stacking energy: -129.050 Base-Backbone interact. energy: -0.494 local terms energy: -129.008614 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -34.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -419.030979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.030979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.030979 (E_RNA) where: Base-Base interactions energy: -286.315 where: short stacking energy: -123.514 Base-Backbone interact. energy: -0.814 local terms energy: -131.902371 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -33.121 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: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -406.143226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.143226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.143226 (E_RNA) where: Base-Base interactions energy: -273.594 where: short stacking energy: -127.777 Base-Backbone interact. energy: -0.146 local terms energy: -132.403121 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -36.644 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: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -370.987475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.987475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.987475 (E_RNA) where: Base-Base interactions energy: -269.352 where: short stacking energy: -99.918 Base-Backbone interact. energy: -0.344 local terms energy: -101.291686 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -20.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -377.048346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.048346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.048346 (E_RNA) where: Base-Base interactions energy: -259.706 where: short stacking energy: -121.026 Base-Backbone interact. energy: -0.813 local terms energy: -116.529257 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -36.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -224.488767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.488767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.488767 (E_RNA) where: Base-Base interactions energy: -130.948 where: short stacking energy: -60.386 Base-Backbone interact. energy: 0.236 local terms energy: -93.777075 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -7.636 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: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -144.294024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.294024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.294024 (E_RNA) where: Base-Base interactions energy: -69.823 where: short stacking energy: -48.177 Base-Backbone interact. energy: 0.088 local terms energy: -74.558736 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -3.958 tors. eta vs tors. theta energy: 1.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -129.503452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.503452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.503452 (E_RNA) where: Base-Base interactions energy: -45.799 where: short stacking energy: -44.036 Base-Backbone interact. energy: -1.245 local terms energy: -82.459578 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -6.242 tors. eta vs tors. theta energy: -5.126 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: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -465.476152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.476152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.476152 (E_RNA) where: Base-Base interactions energy: -312.827 where: short stacking energy: -137.649 Base-Backbone interact. energy: -1.007 local terms energy: -151.642244 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -448.427953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.427953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.427953 (E_RNA) where: Base-Base interactions energy: -306.589 where: short stacking energy: -141.892 Base-Backbone interact. energy: -0.056 local terms energy: -141.782379 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -43.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -430.914314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.914314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.914314 (E_RNA) where: Base-Base interactions energy: -284.249 where: short stacking energy: -138.968 Base-Backbone interact. energy: -0.074 local terms energy: -146.591546 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -40.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -396.505042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.505042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.505042 (E_RNA) where: Base-Base interactions energy: -264.424 where: short stacking energy: -116.514 Base-Backbone interact. energy: -0.090 local terms energy: -131.990536 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -21.695 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: 5, replica: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -346.012044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.012044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.012044 (E_RNA) where: Base-Base interactions energy: -243.485 where: short stacking energy: -81.540 Base-Backbone interact. energy: -0.723 local terms energy: -101.804341 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -6.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -381.420119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.420119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.420119 (E_RNA) where: Base-Base interactions energy: -256.508 where: short stacking energy: -113.580 Base-Backbone interact. energy: -0.446 local terms energy: -124.465843 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -28.058 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: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -370.064210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.064210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.064210 (E_RNA) where: Base-Base interactions energy: -244.063 where: short stacking energy: -109.841 Base-Backbone interact. energy: -0.204 local terms energy: -125.797078 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -33.282 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: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -227.038111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.038111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.038111 (E_RNA) where: Base-Base interactions energy: -132.636 where: short stacking energy: -68.632 Base-Backbone interact. energy: -0.272 local terms energy: -94.129913 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -13.609 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: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -146.072782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.072782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.072782 (E_RNA) where: Base-Base interactions energy: -59.299 where: short stacking energy: -46.253 Base-Backbone interact. energy: -0.326 local terms energy: -86.447055 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -3.130 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: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -143.140345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.140345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.140345 (E_RNA) where: Base-Base interactions energy: -60.855 where: short stacking energy: -58.023 Base-Backbone interact. energy: -1.858 local terms energy: -80.427138 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -6.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -463.192585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.192585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.192585 (E_RNA) where: Base-Base interactions energy: -311.024 where: short stacking energy: -145.208 Base-Backbone interact. energy: -0.433 local terms energy: -151.735100 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -453.526506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.526506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.526506 (E_RNA) where: Base-Base interactions energy: -307.004 where: short stacking energy: -147.182 Base-Backbone interact. energy: -0.200 local terms energy: -146.322496 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -41.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -425.952799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.952799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.952799 (E_RNA) where: Base-Base interactions energy: -292.647 where: short stacking energy: -127.762 Base-Backbone interact. energy: -0.090 local terms energy: -133.216036 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -40.093 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: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -399.048404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.048404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.048404 (E_RNA) where: Base-Base interactions energy: -278.464 where: short stacking energy: -116.085 Base-Backbone interact. energy: -0.891 local terms energy: -119.693532 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -25.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -371.650793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.650793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.650793 (E_RNA) where: Base-Base interactions energy: -262.241 where: short stacking energy: -100.008 Base-Backbone interact. energy: -0.616 local terms energy: -108.793364 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -22.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -378.351104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.351104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.351104 (E_RNA) where: Base-Base interactions energy: -252.493 where: short stacking energy: -102.087 Base-Backbone interact. energy: 0.739 local terms energy: -126.596644 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -32.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -353.500074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.500074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.500074 (E_RNA) where: Base-Base interactions energy: -239.117 where: short stacking energy: -109.622 Base-Backbone interact. energy: 3.077 local terms energy: -117.460246 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -23.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -232.272437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.272437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.272437 (E_RNA) where: Base-Base interactions energy: -148.725 where: short stacking energy: -81.002 Base-Backbone interact. energy: 0.623 local terms energy: -84.170825 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -13.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -125.168042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.168042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.168042 (E_RNA) where: Base-Base interactions energy: -44.032 where: short stacking energy: -43.979 Base-Backbone interact. energy: -1.315 local terms energy: -79.820752 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -10.256 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: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -125.379060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.379060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.379060 (E_RNA) where: Base-Base interactions energy: -53.745 where: short stacking energy: -42.284 Base-Backbone interact. energy: 3.024 local terms energy: -74.657984 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: 4.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -464.843230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.843230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.843230 (E_RNA) where: Base-Base interactions energy: -320.018 where: short stacking energy: -149.366 Base-Backbone interact. energy: 1.628 local terms energy: -146.452871 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -41.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -450.566304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.566304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.566304 (E_RNA) where: Base-Base interactions energy: -309.735 where: short stacking energy: -143.146 Base-Backbone interact. energy: -0.040 local terms energy: -140.791051 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -41.907 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: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -402.471854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.471854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.471854 (E_RNA) where: Base-Base interactions energy: -279.323 where: short stacking energy: -112.478 Base-Backbone interact. energy: 0.327 local terms energy: -123.475820 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -21.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -417.371839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.371839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.371839 (E_RNA) where: Base-Base interactions energy: -285.766 where: short stacking energy: -131.578 Base-Backbone interact. energy: -0.140 local terms energy: -131.465992 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -33.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -399.345732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.345732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.345732 (E_RNA) where: Base-Base interactions energy: -262.516 where: short stacking energy: -120.622 Base-Backbone interact. energy: -0.520 local terms energy: -136.309193 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -36.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -389.103378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.103378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.103378 (E_RNA) where: Base-Base interactions energy: -260.786 where: short stacking energy: -113.340 Base-Backbone interact. energy: -0.661 local terms energy: -127.656467 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -30.823 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: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -316.958816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.958816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.958816 (E_RNA) where: Base-Base interactions energy: -211.257 where: short stacking energy: -88.271 Base-Backbone interact. energy: -0.103 local terms energy: -105.598605 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -23.761 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: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -234.997443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.997443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.997443 (E_RNA) where: Base-Base interactions energy: -139.935 where: short stacking energy: -71.343 Base-Backbone interact. energy: 0.921 local terms energy: -95.983204 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -7.941 tors. eta vs tors. theta energy: -12.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -139.011475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.011475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.011475 (E_RNA) where: Base-Base interactions energy: -54.432 where: short stacking energy: -41.666 Base-Backbone interact. energy: 0.183 local terms energy: -84.763282 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -6.126 tors. eta vs tors. theta energy: -4.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -141.042710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.042710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.042710 (E_RNA) where: Base-Base interactions energy: -57.653 where: short stacking energy: -44.364 Base-Backbone interact. energy: -0.215 local terms energy: -83.175069 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -3.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -459.656893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.656893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.656893 (E_RNA) where: Base-Base interactions energy: -320.366 where: short stacking energy: -140.545 Base-Backbone interact. energy: -1.243 local terms energy: -138.048655 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -16.913 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: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -450.552223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.552223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.552223 (E_RNA) where: Base-Base interactions energy: -304.818 where: short stacking energy: -141.986 Base-Backbone interact. energy: -0.231 local terms energy: -145.502709 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -43.757 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: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -397.271188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.271188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.271188 (E_RNA) where: Base-Base interactions energy: -271.528 where: short stacking energy: -114.076 Base-Backbone interact. energy: -0.600 local terms energy: -125.143116 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -28.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -413.079290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.079290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.079290 (E_RNA) where: Base-Base interactions energy: -270.789 where: short stacking energy: -124.416 Base-Backbone interact. energy: -0.441 local terms energy: -141.848920 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -40.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -396.481567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.481567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.481567 (E_RNA) where: Base-Base interactions energy: -263.780 where: short stacking energy: -113.725 Base-Backbone interact. energy: 2.441 local terms energy: -135.143116 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -32.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -371.081239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.081239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.081239 (E_RNA) where: Base-Base interactions energy: -251.311 where: short stacking energy: -116.503 Base-Backbone interact. energy: -0.084 local terms energy: -119.685878 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -25.274 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: 197 Temperature: 1.200000 Total energy: -332.163519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.163519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.163519 (E_RNA) where: Base-Base interactions energy: -222.622 where: short stacking energy: -104.548 Base-Backbone interact. energy: -0.262 local terms energy: -109.280251 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -24.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -226.448640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.448640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.448640 (E_RNA) where: Base-Base interactions energy: -126.328 where: short stacking energy: -68.071 Base-Backbone interact. energy: -0.152 local terms energy: -99.968537 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -18.711 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: 9, replica: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -134.822736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.822736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.822736 (E_RNA) where: Base-Base interactions energy: -50.914 where: short stacking energy: -50.914 Base-Backbone interact. energy: 1.489 local terms energy: -85.398136 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: -8.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -164.467983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.467983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.467983 (E_RNA) where: Base-Base interactions energy: -86.951 where: short stacking energy: -34.833 Base-Backbone interact. energy: -0.283 local terms energy: -77.234334 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -12.740 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: 7.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -454.810704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.810704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.810704 (E_RNA) where: Base-Base interactions energy: -306.288 where: short stacking energy: -143.385 Base-Backbone interact. energy: -0.013 local terms energy: -148.509907 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -44.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -445.304963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.304963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.304963 (E_RNA) where: Base-Base interactions energy: -309.447 where: short stacking energy: -126.910 Base-Backbone interact. energy: -0.156 local terms energy: -135.702577 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -19.311 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: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -419.135444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.135444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.135444 (E_RNA) where: Base-Base interactions energy: -275.589 where: short stacking energy: -128.998 Base-Backbone interact. energy: -1.184 local terms energy: -142.363201 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -39.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -403.575264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.575264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.575264 (E_RNA) where: Base-Base interactions energy: -274.972 where: short stacking energy: -116.288 Base-Backbone interact. energy: 0.307 local terms energy: -128.910839 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -25.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -381.338168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.338168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.338168 (E_RNA) where: Base-Base interactions energy: -245.045 where: short stacking energy: -104.399 Base-Backbone interact. energy: -0.070 local terms energy: -136.223248 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -26.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -398.255829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.255829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.255829 (E_RNA) where: Base-Base interactions energy: -264.512 where: short stacking energy: -115.367 Base-Backbone interact. energy: -0.118 local terms energy: -133.625506 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -37.423 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: 198 Temperature: 1.200000 Total energy: -355.059829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.059829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.059829 (E_RNA) where: Base-Base interactions energy: -240.769 where: short stacking energy: -98.981 Base-Backbone interact. energy: -0.356 local terms energy: -113.934497 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -22.621 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: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -218.312259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.312259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.312259 (E_RNA) where: Base-Base interactions energy: -119.427 where: short stacking energy: -51.470 Base-Backbone interact. energy: 0.878 local terms energy: -99.762945 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -7.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -220.655152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.655152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.655152 (E_RNA) where: Base-Base interactions energy: -125.349 where: short stacking energy: -63.833 Base-Backbone interact. energy: 1.791 local terms energy: -97.097046 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -6.065 tors. eta vs tors. theta energy: -10.608 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: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -143.820824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.820824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.820824 (E_RNA) where: Base-Base interactions energy: -49.384 where: short stacking energy: -45.406 Base-Backbone interact. energy: -0.947 local terms energy: -93.490659 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: 0.260 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: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -469.521194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.521194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.521194 (E_RNA) where: Base-Base interactions energy: -309.704 where: short stacking energy: -150.557 Base-Backbone interact. energy: -0.048 local terms energy: -159.769498 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -46.080 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: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -444.617708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.617708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.617708 (E_RNA) where: Base-Base interactions energy: -303.759 where: short stacking energy: -129.277 Base-Backbone interact. energy: -0.273 local terms energy: -140.585092 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -40.136 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: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -420.438459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.438459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.438459 (E_RNA) where: Base-Base interactions energy: -284.794 where: short stacking energy: -134.966 Base-Backbone interact. energy: -0.341 local terms energy: -135.303145 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -23.062 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: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -378.305238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.305238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.305238 (E_RNA) where: Base-Base interactions energy: -257.138 where: short stacking energy: -113.046 Base-Backbone interact. energy: -2.100 local terms energy: -119.066927 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -21.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -376.730797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.730797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.730797 (E_RNA) where: Base-Base interactions energy: -259.598 where: short stacking energy: -114.978 Base-Backbone interact. energy: -0.097 local terms energy: -117.035557 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -29.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -389.349479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.349479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.349479 (E_RNA) where: Base-Base interactions energy: -260.606 where: short stacking energy: -115.089 Base-Backbone interact. energy: 0.846 local terms energy: -129.588959 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -356.057442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.057442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.057442 (E_RNA) where: Base-Base interactions energy: -229.490 where: short stacking energy: -103.889 Base-Backbone interact. energy: -0.544 local terms energy: -126.023800 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -21.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -220.490945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.490945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.490945 (E_RNA) where: Base-Base interactions energy: -138.754 where: short stacking energy: -64.339 Base-Backbone interact. energy: 2.682 local terms energy: -84.419053 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -9.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -249.479628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.479628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.479628 (E_RNA) where: Base-Base interactions energy: -142.217 where: short stacking energy: -70.465 Base-Backbone interact. energy: -0.710 local terms energy: -106.552410 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -13.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -138.421365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.421365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.421365 (E_RNA) where: Base-Base interactions energy: -59.601 where: short stacking energy: -26.440 Base-Backbone interact. energy: 1.262 local terms energy: -80.082026 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: 4.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -463.938131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.938131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.938131 (E_RNA) where: Base-Base interactions energy: -310.566 where: short stacking energy: -145.018 Base-Backbone interact. energy: -0.026 local terms energy: -153.345627 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -45.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -453.899180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.899180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.899180 (E_RNA) where: Base-Base interactions energy: -299.549 where: short stacking energy: -136.755 Base-Backbone interact. energy: -1.569 local terms energy: -152.780318 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -425.111655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.111655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.111655 (E_RNA) where: Base-Base interactions energy: -287.182 where: short stacking energy: -143.239 Base-Backbone interact. energy: -0.494 local terms energy: -137.435305 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -43.751 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: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -383.624752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.624752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.624752 (E_RNA) where: Base-Base interactions energy: -269.477 where: short stacking energy: -105.040 Base-Backbone interact. energy: -1.096 local terms energy: -113.051670 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -19.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -375.835445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.835445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.835445 (E_RNA) where: Base-Base interactions energy: -252.842 where: short stacking energy: -108.853 Base-Backbone interact. energy: -1.840 local terms energy: -121.152726 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -28.223 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: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -389.022434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.022434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.022434 (E_RNA) where: Base-Base interactions energy: -274.653 where: short stacking energy: -123.939 Base-Backbone interact. energy: -0.310 local terms energy: -114.058695 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -14.984 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: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -350.963617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.963617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.963617 (E_RNA) where: Base-Base interactions energy: -227.927 where: short stacking energy: -102.331 Base-Backbone interact. energy: -0.210 local terms energy: -122.826684 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -15.341 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: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -224.279097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.279097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.279097 (E_RNA) where: Base-Base interactions energy: -130.741 where: short stacking energy: -67.099 Base-Backbone interact. energy: 1.280 local terms energy: -94.817314 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -10.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -222.577858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.577858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.577858 (E_RNA) where: Base-Base interactions energy: -138.021 where: short stacking energy: -80.687 Base-Backbone interact. energy: -0.713 local terms energy: -83.843820 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -7.990 tors. eta vs tors. theta energy: -13.445 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: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -126.764822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.764822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.764822 (E_RNA) where: Base-Base interactions energy: -40.259 where: short stacking energy: -38.094 Base-Backbone interact. energy: -0.452 local terms energy: -86.053844 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -17.970 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: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -461.222750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.222750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.222750 (E_RNA) where: Base-Base interactions energy: -309.268 where: short stacking energy: -144.411 Base-Backbone interact. energy: -0.033 local terms energy: -151.922293 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -25.900 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: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -424.788860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.788860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.788860 (E_RNA) where: Base-Base interactions energy: -285.133 where: short stacking energy: -127.699 Base-Backbone interact. energy: -0.459 local terms energy: -139.196626 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -35.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -449.200445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.200445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.200445 (E_RNA) where: Base-Base interactions energy: -302.002 where: short stacking energy: -142.261 Base-Backbone interact. energy: -0.742 local terms energy: -146.456189 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -16.897 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: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -401.796473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.796473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.796473 (E_RNA) where: Base-Base interactions energy: -267.104 where: short stacking energy: -131.126 Base-Backbone interact. energy: -0.289 local terms energy: -134.404104 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -33.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -375.231643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.231643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.231643 (E_RNA) where: Base-Base interactions energy: -261.591 where: short stacking energy: -105.198 Base-Backbone interact. energy: -1.559 local terms energy: -112.081971 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -22.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -383.525518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.525518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.525518 (E_RNA) where: Base-Base interactions energy: -267.346 where: short stacking energy: -115.927 Base-Backbone interact. energy: -0.219 local terms energy: -115.960912 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -28.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -270.801006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.801006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.801006 (E_RNA) where: Base-Base interactions energy: -161.331 where: short stacking energy: -76.548 Base-Backbone interact. energy: -1.540 local terms energy: -107.929459 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -13.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -247.007295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.007295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.007295 (E_RNA) where: Base-Base interactions energy: -155.352 where: short stacking energy: -77.609 Base-Backbone interact. energy: 1.654 local terms energy: -93.309689 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -10.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -224.004655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.004655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.004655 (E_RNA) where: Base-Base interactions energy: -136.918 where: short stacking energy: -63.945 Base-Backbone interact. energy: -0.411 local terms energy: -86.675930 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -9.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -124.713026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.713026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.713026 (E_RNA) where: Base-Base interactions energy: -47.789 where: short stacking energy: -44.940 Base-Backbone interact. energy: -0.081 local terms energy: -76.843476 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -0.629 tors. eta vs tors. theta energy: -9.709 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: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -465.935163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.935163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.935163 (E_RNA) where: Base-Base interactions energy: -307.732 where: short stacking energy: -140.681 Base-Backbone interact. energy: -0.538 local terms energy: -157.664986 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -42.726 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: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -429.315055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.315055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.315055 (E_RNA) where: Base-Base interactions energy: -291.710 where: short stacking energy: -128.817 Base-Backbone interact. energy: -0.310 local terms energy: -137.295639 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -41.363 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: 202 Temperature: 1.000000 Total energy: -441.690166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.690166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.690166 (E_RNA) where: Base-Base interactions energy: -307.089 where: short stacking energy: -136.282 Base-Backbone interact. energy: -1.028 local terms energy: -133.573562 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -33.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -403.976760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.976760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.976760 (E_RNA) where: Base-Base interactions energy: -280.909 where: short stacking energy: -126.581 Base-Backbone interact. energy: -1.252 local terms energy: -121.816598 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -28.004 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: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -385.867413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.867413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.867413 (E_RNA) where: Base-Base interactions energy: -273.811 where: short stacking energy: -99.316 Base-Backbone interact. energy: -0.265 local terms energy: -111.791544 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -22.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -380.953732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.953732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.953732 (E_RNA) where: Base-Base interactions energy: -255.907 where: short stacking energy: -114.324 Base-Backbone interact. energy: 0.179 local terms energy: -125.226283 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -32.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -280.765895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.765895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.765895 (E_RNA) where: Base-Base interactions energy: -182.491 where: short stacking energy: -77.844 Base-Backbone interact. energy: -0.957 local terms energy: -97.318155 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -17.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -232.758733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.758733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.758733 (E_RNA) where: Base-Base interactions energy: -137.078 where: short stacking energy: -73.196 Base-Backbone interact. energy: -0.184 local terms energy: -95.496601 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -10.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -215.592573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.592573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.592573 (E_RNA) where: Base-Base interactions energy: -123.235 where: short stacking energy: -58.099 Base-Backbone interact. energy: 0.391 local terms energy: -92.748833 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -10.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -126.411664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.411664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.411664 (E_RNA) where: Base-Base interactions energy: -43.328 where: short stacking energy: -40.169 Base-Backbone interact. energy: 1.183 local terms energy: -84.266444 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -1.536 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: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -458.654197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.654197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.654197 (E_RNA) where: Base-Base interactions energy: -310.108 where: short stacking energy: -142.062 Base-Backbone interact. energy: -0.165 local terms energy: -148.381245 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -22.916 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: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -454.746117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.746117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.746117 (E_RNA) where: Base-Base interactions energy: -308.772 where: short stacking energy: -132.503 Base-Backbone interact. energy: -0.409 local terms energy: -145.564942 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -19.141 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: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -423.492448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.492448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.492448 (E_RNA) where: Base-Base interactions energy: -277.355 where: short stacking energy: -131.278 Base-Backbone interact. energy: -0.265 local terms energy: -145.873081 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -18.311 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: 4, replica: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -388.468797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.468797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.468797 (E_RNA) where: Base-Base interactions energy: -271.664 where: short stacking energy: -122.199 Base-Backbone interact. energy: 2.256 local terms energy: -119.059853 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -31.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -373.811936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.811936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.811936 (E_RNA) where: Base-Base interactions energy: -259.233 where: short stacking energy: -107.178 Base-Backbone interact. energy: -1.885 local terms energy: -112.693769 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -14.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -386.458077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.458077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.458077 (E_RNA) where: Base-Base interactions energy: -251.328 where: short stacking energy: -128.835 Base-Backbone interact. energy: -0.768 local terms energy: -134.361779 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -36.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -306.175669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.175669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.175669 (E_RNA) where: Base-Base interactions energy: -192.799 where: short stacking energy: -97.957 Base-Backbone interact. energy: -1.946 local terms energy: -111.430652 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -21.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -248.500844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.500844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.500844 (E_RNA) where: Base-Base interactions energy: -147.948 where: short stacking energy: -67.932 Base-Backbone interact. energy: -0.616 local terms energy: -99.937313 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -8.824 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: 203 Temperature: 1.300000 Total energy: -228.375044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.375044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.375044 (E_RNA) where: Base-Base interactions energy: -130.669 where: short stacking energy: -57.312 Base-Backbone interact. energy: 0.969 local terms energy: -98.674704 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -11.383 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: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -150.651755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.651755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.651755 (E_RNA) where: Base-Base interactions energy: -67.273 where: short stacking energy: -45.783 Base-Backbone interact. energy: -0.182 local terms energy: -83.197187 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -3.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -456.989573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.989573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.989573 (E_RNA) where: Base-Base interactions energy: -308.716 where: short stacking energy: -130.604 Base-Backbone interact. energy: -0.138 local terms energy: -148.135201 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -446.448962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.448962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.448962 (E_RNA) where: Base-Base interactions energy: -302.001 where: short stacking energy: -133.386 Base-Backbone interact. energy: 0.710 local terms energy: -145.158219 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -36.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -418.946088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.946088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.946088 (E_RNA) where: Base-Base interactions energy: -288.493 where: short stacking energy: -127.562 Base-Backbone interact. energy: -0.035 local terms energy: -130.418129 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -33.812 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: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -388.868986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.868986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.868986 (E_RNA) where: Base-Base interactions energy: -259.291 where: short stacking energy: -122.438 Base-Backbone interact. energy: -0.620 local terms energy: -128.958326 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -34.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -391.081270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.081270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.081270 (E_RNA) where: Base-Base interactions energy: -265.332 where: short stacking energy: -119.600 Base-Backbone interact. energy: -0.098 local terms energy: -125.651218 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -36.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -377.056031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.056031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.056031 (E_RNA) where: Base-Base interactions energy: -260.114 where: short stacking energy: -107.888 Base-Backbone interact. energy: 0.320 local terms energy: -117.261786 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -21.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -291.797954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.797954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.797954 (E_RNA) where: Base-Base interactions energy: -187.542 where: short stacking energy: -99.701 Base-Backbone interact. energy: -0.301 local terms energy: -103.955807 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -19.133 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: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -237.568939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.568939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.568939 (E_RNA) where: Base-Base interactions energy: -132.011 where: short stacking energy: -67.260 Base-Backbone interact. energy: 0.406 local terms energy: -105.963861 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -9.624 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: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -218.940183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.940183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.940183 (E_RNA) where: Base-Base interactions energy: -119.060 where: short stacking energy: -66.046 Base-Backbone interact. energy: -0.008 local terms energy: -99.872741 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -15.212 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: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -142.012003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.012003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.012003 (E_RNA) where: Base-Base interactions energy: -63.973 where: short stacking energy: -38.455 Base-Backbone interact. energy: -0.731 local terms energy: -77.307924 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: 8.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -458.668031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.668031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.668031 (E_RNA) where: Base-Base interactions energy: -307.851 where: short stacking energy: -137.456 Base-Backbone interact. energy: -0.965 local terms energy: -149.851097 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -35.675 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: 205 Temperature: 0.950000 Total energy: -439.044122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.044122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.044122 (E_RNA) where: Base-Base interactions energy: -300.053 where: short stacking energy: -132.835 Base-Backbone interact. energy: -0.285 local terms energy: -138.706138 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -36.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -442.509121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.509121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.509121 (E_RNA) where: Base-Base interactions energy: -309.360 where: short stacking energy: -145.693 Base-Backbone interact. energy: -0.052 local terms energy: -133.096366 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -379.161780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.161780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.161780 (E_RNA) where: Base-Base interactions energy: -247.473 where: short stacking energy: -115.198 Base-Backbone interact. energy: -0.149 local terms energy: -131.539891 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -27.231 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: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -388.486768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.486768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.486768 (E_RNA) where: Base-Base interactions energy: -261.943 where: short stacking energy: -119.655 Base-Backbone interact. energy: -0.257 local terms energy: -126.286887 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -15.472 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: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -373.856565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.856565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.856565 (E_RNA) where: Base-Base interactions energy: -257.124 where: short stacking energy: -110.434 Base-Backbone interact. energy: -0.776 local terms energy: -115.956133 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -28.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -270.674003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.674003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.674003 (E_RNA) where: Base-Base interactions energy: -162.852 where: short stacking energy: -73.145 Base-Backbone interact. energy: -0.900 local terms energy: -106.921943 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -13.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -227.355434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.355434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.355434 (E_RNA) where: Base-Base interactions energy: -124.285 where: short stacking energy: -69.036 Base-Backbone interact. energy: -0.404 local terms energy: -102.667051 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -9.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -234.027615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.027615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.027615 (E_RNA) where: Base-Base interactions energy: -153.412 where: short stacking energy: -72.783 Base-Backbone interact. energy: -0.132 local terms energy: -80.484149 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -6.479 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: 205 Temperature: 1.350000 Total energy: -130.013659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.013659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.013659 (E_RNA) where: Base-Base interactions energy: -41.874 where: short stacking energy: -40.569 Base-Backbone interact. energy: -0.743 local terms energy: -87.396149 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: 3.502 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: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -456.790434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.790434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.790434 (E_RNA) where: Base-Base interactions energy: -316.582 where: short stacking energy: -138.762 Base-Backbone interact. energy: -0.294 local terms energy: -139.913939 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -432.856251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.856251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.856251 (E_RNA) where: Base-Base interactions energy: -288.079 where: short stacking energy: -124.228 Base-Backbone interact. energy: 0.455 local terms energy: -145.231874 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -36.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -440.341776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.341776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.341776 (E_RNA) where: Base-Base interactions energy: -301.921 where: short stacking energy: -132.051 Base-Backbone interact. energy: -0.132 local terms energy: -138.289048 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -34.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -399.963807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.963807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.963807 (E_RNA) where: Base-Base interactions energy: -268.496 where: short stacking energy: -118.873 Base-Backbone interact. energy: -0.971 local terms energy: -130.496665 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -30.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -377.780086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.780086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.780086 (E_RNA) where: Base-Base interactions energy: -259.847 where: short stacking energy: -118.299 Base-Backbone interact. energy: 0.795 local terms energy: -118.727868 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -36.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -370.697957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.697957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.697957 (E_RNA) where: Base-Base interactions energy: -240.505 where: short stacking energy: -114.254 Base-Backbone interact. energy: -1.128 local terms energy: -129.065135 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -28.450 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: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -293.899993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.899993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.899993 (E_RNA) where: Base-Base interactions energy: -176.589 where: short stacking energy: -94.445 Base-Backbone interact. energy: 0.371 local terms energy: -117.682371 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -24.328 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: 206 Temperature: 1.250000 Total energy: -241.428027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.428027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.428027 (E_RNA) where: Base-Base interactions energy: -134.457 where: short stacking energy: -75.166 Base-Backbone interact. energy: -0.130 local terms energy: -106.841202 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -11.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -226.445704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.445704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.445704 (E_RNA) where: Base-Base interactions energy: -129.388 where: short stacking energy: -63.473 Base-Backbone interact. energy: -0.767 local terms energy: -96.289799 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -7.572 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: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -129.214983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.214983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.214983 (E_RNA) where: Base-Base interactions energy: -40.447 where: short stacking energy: -36.889 Base-Backbone interact. energy: 0.801 local terms energy: -89.568078 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -13.567 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: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -458.288979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.288979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.288979 (E_RNA) where: Base-Base interactions energy: -312.951 where: short stacking energy: -136.547 Base-Backbone interact. energy: -0.992 local terms energy: -144.345966 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -31.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -434.680626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.680626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.680626 (E_RNA) where: Base-Base interactions energy: -291.155 where: short stacking energy: -131.306 Base-Backbone interact. energy: -0.095 local terms energy: -143.430313 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -444.118115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.118115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.118115 (E_RNA) where: Base-Base interactions energy: -308.548 where: short stacking energy: -138.689 Base-Backbone interact. energy: 0.660 local terms energy: -136.230487 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -395.345691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.345691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.345691 (E_RNA) where: Base-Base interactions energy: -264.555 where: short stacking energy: -116.439 Base-Backbone interact. energy: -0.619 local terms energy: -130.171820 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -31.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -385.690446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.690446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.690446 (E_RNA) where: Base-Base interactions energy: -261.272 where: short stacking energy: -108.191 Base-Backbone interact. energy: -0.447 local terms energy: -123.972062 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -30.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -357.249650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.249650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.249650 (E_RNA) where: Base-Base interactions energy: -242.982 where: short stacking energy: -102.253 Base-Backbone interact. energy: -1.631 local terms energy: -112.636934 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -26.314 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: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -277.896620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.896620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.896620 (E_RNA) where: Base-Base interactions energy: -176.717 where: short stacking energy: -82.363 Base-Backbone interact. energy: -0.162 local terms energy: -101.017609 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -17.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -256.496079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.496079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.496079 (E_RNA) where: Base-Base interactions energy: -156.503 where: short stacking energy: -86.007 Base-Backbone interact. energy: 0.086 local terms energy: -100.078625 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -15.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -231.927488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.927488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.927488 (E_RNA) where: Base-Base interactions energy: -129.822 where: short stacking energy: -60.275 Base-Backbone interact. energy: -0.434 local terms energy: -101.671867 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -16.373 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: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -144.649461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.649461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.649461 (E_RNA) where: Base-Base interactions energy: -66.242 where: short stacking energy: -50.941 Base-Backbone interact. energy: 0.661 local terms energy: -79.069120 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -4.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -460.726068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.726068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.726068 (E_RNA) where: Base-Base interactions energy: -316.990 where: short stacking energy: -142.431 Base-Backbone interact. energy: -0.760 local terms energy: -142.975875 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -37.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -421.058639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.058639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.058639 (E_RNA) where: Base-Base interactions energy: -280.607 where: short stacking energy: -126.629 Base-Backbone interact. energy: -0.305 local terms energy: -140.146758 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -34.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -420.442330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.442330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.442330 (E_RNA) where: Base-Base interactions energy: -285.819 where: short stacking energy: -127.306 Base-Backbone interact. energy: -0.258 local terms energy: -134.365660 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -32.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -427.085009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.085009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.085009 (E_RNA) where: Base-Base interactions energy: -284.196 where: short stacking energy: -125.341 Base-Backbone interact. energy: -0.132 local terms energy: -142.756953 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -386.769350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.769350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.769350 (E_RNA) where: Base-Base interactions energy: -267.599 where: short stacking energy: -111.774 Base-Backbone interact. energy: -0.959 local terms energy: -118.210756 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -26.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -380.124549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.124549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.124549 (E_RNA) where: Base-Base interactions energy: -266.616 where: short stacking energy: -110.747 Base-Backbone interact. energy: -0.178 local terms energy: -113.330426 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -24.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -242.057272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.057272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.057272 (E_RNA) where: Base-Base interactions energy: -132.044 where: short stacking energy: -65.931 Base-Backbone interact. energy: -0.577 local terms energy: -109.436464 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -12.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -245.511633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.511633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.511633 (E_RNA) where: Base-Base interactions energy: -147.390 where: short stacking energy: -64.907 Base-Backbone interact. energy: -1.367 local terms energy: -96.754558 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -11.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -236.601607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.601607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.601607 (E_RNA) where: Base-Base interactions energy: -129.760 where: short stacking energy: -70.951 Base-Backbone interact. energy: -0.264 local terms energy: -106.577271 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -20.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -136.663437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.663437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.663437 (E_RNA) where: Base-Base interactions energy: -40.616 where: short stacking energy: -40.131 Base-Backbone interact. energy: -0.153 local terms energy: -95.894706 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -3.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -460.299116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.299116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.299116 (E_RNA) where: Base-Base interactions energy: -313.367 where: short stacking energy: -137.530 Base-Backbone interact. energy: -0.102 local terms energy: -146.829662 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -435.559814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.559814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.559814 (E_RNA) where: Base-Base interactions energy: -291.094 where: short stacking energy: -128.831 Base-Backbone interact. energy: 0.450 local terms energy: -144.915714 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -17.369 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: 3, replica: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -432.344319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.344319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.344319 (E_RNA) where: Base-Base interactions energy: -294.604 where: short stacking energy: -129.493 Base-Backbone interact. energy: -0.248 local terms energy: -137.492176 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -36.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -402.588593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.588593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.588593 (E_RNA) where: Base-Base interactions energy: -270.810 where: short stacking energy: -119.562 Base-Backbone interact. energy: -0.422 local terms energy: -131.356429 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -27.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -426.051671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.051671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.051671 (E_RNA) where: Base-Base interactions energy: -301.866 where: short stacking energy: -141.931 Base-Backbone interact. energy: -0.737 local terms energy: -123.449427 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -378.758532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.758532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.758532 (E_RNA) where: Base-Base interactions energy: -258.684 where: short stacking energy: -111.771 Base-Backbone interact. energy: -0.486 local terms energy: -119.588751 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -27.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -264.872028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.872028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.872028 (E_RNA) where: Base-Base interactions energy: -144.190 where: short stacking energy: -82.533 Base-Backbone interact. energy: -1.318 local terms energy: -119.363386 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -20.130 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: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -274.449807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.449807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.449807 (E_RNA) where: Base-Base interactions energy: -176.786 where: short stacking energy: -94.373 Base-Backbone interact. energy: 0.044 local terms energy: -97.708024 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -3.240 tors. eta vs tors. theta energy: -22.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -249.287206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.287206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.287206 (E_RNA) where: Base-Base interactions energy: -156.763 where: short stacking energy: -65.891 Base-Backbone interact. energy: -0.344 local terms energy: -92.179572 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -9.331 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: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -137.035750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.035750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.035750 (E_RNA) where: Base-Base interactions energy: -46.121 where: short stacking energy: -39.430 Base-Backbone interact. energy: 1.427 local terms energy: -92.341766 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -2.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -465.139565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.139565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.139565 (E_RNA) where: Base-Base interactions energy: -320.440 where: short stacking energy: -143.241 Base-Backbone interact. energy: -0.698 local terms energy: -144.001755 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -423.721399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.721399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.721399 (E_RNA) where: Base-Base interactions energy: -285.035 where: short stacking energy: -135.502 Base-Backbone interact. energy: -0.099 local terms energy: -138.587643 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -410.390223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.390223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.390223 (E_RNA) where: Base-Base interactions energy: -277.063 where: short stacking energy: -126.336 Base-Backbone interact. energy: -0.106 local terms energy: -133.221576 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -33.739 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: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -397.046121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.046121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.046121 (E_RNA) where: Base-Base interactions energy: -267.735 where: short stacking energy: -125.777 Base-Backbone interact. energy: -1.607 local terms energy: -127.703630 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -17.503 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: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -427.746011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.746011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.746011 (E_RNA) where: Base-Base interactions energy: -292.907 where: short stacking energy: -124.267 Base-Backbone interact. energy: -0.787 local terms energy: -134.051713 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -31.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -372.303249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.303249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.303249 (E_RNA) where: Base-Base interactions energy: -241.518 where: short stacking energy: -117.841 Base-Backbone interact. energy: -0.513 local terms energy: -130.272235 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -21.583 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: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -280.382189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.382189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.382189 (E_RNA) where: Base-Base interactions energy: -183.269 where: short stacking energy: -97.521 Base-Backbone interact. energy: -1.643 local terms energy: -95.470657 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -23.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -225.359996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.359996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.359996 (E_RNA) where: Base-Base interactions energy: -126.130 where: short stacking energy: -76.645 Base-Backbone interact. energy: -0.129 local terms energy: -99.100901 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -17.050 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: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -270.908341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.908341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.908341 (E_RNA) where: Base-Base interactions energy: -174.772 where: short stacking energy: -73.530 Base-Backbone interact. energy: -0.204 local terms energy: -95.931650 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -16.025 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: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -140.288243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.288243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.288243 (E_RNA) where: Base-Base interactions energy: -70.121 where: short stacking energy: -43.088 Base-Backbone interact. energy: -1.143 local terms energy: -69.024020 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: 6.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -453.868014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.868014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.868014 (E_RNA) where: Base-Base interactions energy: -309.867 where: short stacking energy: -135.394 Base-Backbone interact. energy: 0.896 local terms energy: -144.897054 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -20.659 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: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -424.378712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.378712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.378712 (E_RNA) where: Base-Base interactions energy: -274.244 where: short stacking energy: -115.996 Base-Backbone interact. energy: -1.028 local terms energy: -149.106415 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -36.844 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: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -407.713209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.713209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.713209 (E_RNA) where: Base-Base interactions energy: -277.394 where: short stacking energy: -110.992 Base-Backbone interact. energy: 0.753 local terms energy: -131.072423 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -27.994 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: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -437.793235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.793235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.793235 (E_RNA) where: Base-Base interactions energy: -304.649 where: short stacking energy: -140.934 Base-Backbone interact. energy: -0.158 local terms energy: -132.986008 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -41.627 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: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -400.956368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.956368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.956368 (E_RNA) where: Base-Base interactions energy: -261.829 where: short stacking energy: -123.269 Base-Backbone interact. energy: -0.396 local terms energy: -138.731455 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -388.849130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.849130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.849130 (E_RNA) where: Base-Base interactions energy: -269.049 where: short stacking energy: -123.343 Base-Backbone interact. energy: 0.244 local terms energy: -120.043457 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -31.828 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: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -268.938910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.938910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.938910 (E_RNA) where: Base-Base interactions energy: -150.598 where: short stacking energy: -92.389 Base-Backbone interact. energy: -0.575 local terms energy: -117.766449 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -20.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -337.666284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.666284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.666284 (E_RNA) where: Base-Base interactions energy: -219.274 where: short stacking energy: -91.588 Base-Backbone interact. energy: 1.099 local terms energy: -119.491594 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -24.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -223.118545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.118545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.118545 (E_RNA) where: Base-Base interactions energy: -124.574 where: short stacking energy: -68.264 Base-Backbone interact. energy: -0.412 local terms energy: -98.132591 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -10.460 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: 211 Temperature: 1.350000 Total energy: -134.038698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.038698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.038698 (E_RNA) where: Base-Base interactions energy: -68.873 where: short stacking energy: -36.701 Base-Backbone interact. energy: -0.546 local terms energy: -64.619759 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: 5.114 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: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -443.710296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.710296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.710296 (E_RNA) where: Base-Base interactions energy: -297.962 where: short stacking energy: -139.825 Base-Backbone interact. energy: -0.029 local terms energy: -145.719663 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -40.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -439.700518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.700518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.700518 (E_RNA) where: Base-Base interactions energy: -300.643 where: short stacking energy: -139.260 Base-Backbone interact. energy: -0.096 local terms energy: -138.961245 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -32.812 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: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -447.688772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.688772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.688772 (E_RNA) where: Base-Base interactions energy: -308.930 where: short stacking energy: -143.834 Base-Backbone interact. energy: -0.235 local terms energy: -138.523907 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -39.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -396.380038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.380038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.380038 (E_RNA) where: Base-Base interactions energy: -271.759 where: short stacking energy: -111.180 Base-Backbone interact. energy: -0.700 local terms energy: -123.920656 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -24.569 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: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -401.640938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.640938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.640938 (E_RNA) where: Base-Base interactions energy: -276.032 where: short stacking energy: -109.710 Base-Backbone interact. energy: -0.498 local terms energy: -125.111043 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -30.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -383.357719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.357719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.357719 (E_RNA) where: Base-Base interactions energy: -259.883 where: short stacking energy: -115.283 Base-Backbone interact. energy: -0.056 local terms energy: -123.418262 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -35.102 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: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -358.933016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.933016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.933016 (E_RNA) where: Base-Base interactions energy: -243.407 where: short stacking energy: -94.729 Base-Backbone interact. energy: 0.068 local terms energy: -115.593448 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -26.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -267.355182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.355182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.355182 (E_RNA) where: Base-Base interactions energy: -160.309 where: short stacking energy: -93.904 Base-Backbone interact. energy: 1.156 local terms energy: -108.202144 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -23.712 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: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -236.995459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.995459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.995459 (E_RNA) where: Base-Base interactions energy: -141.476 where: short stacking energy: -72.696 Base-Backbone interact. energy: 0.379 local terms energy: -95.899064 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -19.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -134.013898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.013898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.013898 (E_RNA) where: Base-Base interactions energy: -50.474 where: short stacking energy: -35.991 Base-Backbone interact. energy: -0.680 local terms energy: -82.859182 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -7.851 tors. eta vs tors. theta energy: -6.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -438.722930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.722930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.722930 (E_RNA) where: Base-Base interactions energy: -289.386 where: short stacking energy: -139.257 Base-Backbone interact. energy: -0.019 local terms energy: -149.318487 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -39.306 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: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -443.824542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.824542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.824542 (E_RNA) where: Base-Base interactions energy: -296.628 where: short stacking energy: -143.483 Base-Backbone interact. energy: -0.297 local terms energy: -146.899931 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -23.031 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: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -432.220312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.220312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.220312 (E_RNA) where: Base-Base interactions energy: -296.583 where: short stacking energy: -131.601 Base-Backbone interact. energy: -0.790 local terms energy: -134.847130 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -38.402 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: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -401.570688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.570688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.570688 (E_RNA) where: Base-Base interactions energy: -266.345 where: short stacking energy: -106.568 Base-Backbone interact. energy: -0.292 local terms energy: -134.933473 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -30.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -378.686714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.686714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.686714 (E_RNA) where: Base-Base interactions energy: -253.570 where: short stacking energy: -105.367 Base-Backbone interact. energy: 0.862 local terms energy: -125.979328 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -28.854 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: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -370.172168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.172168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.172168 (E_RNA) where: Base-Base interactions energy: -247.642 where: short stacking energy: -104.668 Base-Backbone interact. energy: -0.262 local terms energy: -122.268190 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -24.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -368.360192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.360192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.360192 (E_RNA) where: Base-Base interactions energy: -257.468 where: short stacking energy: -107.061 Base-Backbone interact. energy: -0.117 local terms energy: -110.775118 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -14.484 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: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -250.999695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.999695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.999695 (E_RNA) where: Base-Base interactions energy: -156.800 where: short stacking energy: -78.844 Base-Backbone interact. energy: -1.103 local terms energy: -93.097459 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -12.908 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: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -224.029287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.029287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.029287 (E_RNA) where: Base-Base interactions energy: -118.940 where: short stacking energy: -61.969 Base-Backbone interact. energy: -0.458 local terms energy: -104.631371 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -5.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -120.006417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.006417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.006417 (E_RNA) where: Base-Base interactions energy: -50.922 where: short stacking energy: -34.070 Base-Backbone interact. energy: -0.996 local terms energy: -68.088133 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: 1.187 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: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -428.869650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.869650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.869650 (E_RNA) where: Base-Base interactions energy: -285.970 where: short stacking energy: -120.908 Base-Backbone interact. energy: -1.937 local terms energy: -140.962997 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -30.492 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: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -440.171999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.171999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.171999 (E_RNA) where: Base-Base interactions energy: -297.569 where: short stacking energy: -137.075 Base-Backbone interact. energy: -0.755 local terms energy: -141.848565 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -44.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -413.816302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.816302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.816302 (E_RNA) where: Base-Base interactions energy: -284.333 where: short stacking energy: -134.354 Base-Backbone interact. energy: -0.909 local terms energy: -128.574672 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -32.830 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: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -433.362369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.362369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.362369 (E_RNA) where: Base-Base interactions energy: -305.096 where: short stacking energy: -136.029 Base-Backbone interact. energy: 0.547 local terms energy: -128.813766 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -37.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -398.533451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.533451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.533451 (E_RNA) where: Base-Base interactions energy: -275.523 where: short stacking energy: -115.250 Base-Backbone interact. energy: 1.914 local terms energy: -124.925191 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -33.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -401.518184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.518184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.518184 (E_RNA) where: Base-Base interactions energy: -271.334 where: short stacking energy: -109.588 Base-Backbone interact. energy: -0.664 local terms energy: -129.520651 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -25.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -372.819919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.819919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.819919 (E_RNA) where: Base-Base interactions energy: -251.063 where: short stacking energy: -109.156 Base-Backbone interact. energy: -0.403 local terms energy: -121.353783 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -28.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -254.800641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.800641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.800641 (E_RNA) where: Base-Base interactions energy: -143.459 where: short stacking energy: -88.410 Base-Backbone interact. energy: -0.214 local terms energy: -111.127498 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -15.153 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: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -214.640889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.640889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.640889 (E_RNA) where: Base-Base interactions energy: -125.304 where: short stacking energy: -68.071 Base-Backbone interact. energy: -0.262 local terms energy: -89.074786 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: -13.847 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: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -126.508606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.508606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.508606 (E_RNA) where: Base-Base interactions energy: -49.444 where: short stacking energy: -36.004 Base-Backbone interact. energy: -0.085 local terms energy: -76.980384 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -11.362 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: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -439.656538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.656538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.656538 (E_RNA) where: Base-Base interactions energy: -287.104 where: short stacking energy: -129.592 Base-Backbone interact. energy: -0.402 local terms energy: -152.149800 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -22.722 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: 2, replica: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -453.553026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.553026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.553026 (E_RNA) where: Base-Base interactions energy: -306.154 where: short stacking energy: -138.350 Base-Backbone interact. energy: 0.884 local terms energy: -148.282761 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -44.896 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: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -410.495419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.495419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.495419 (E_RNA) where: Base-Base interactions energy: -269.874 where: short stacking energy: -126.310 Base-Backbone interact. energy: -0.248 local terms energy: -140.373817 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -17.725 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: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -410.676765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.676765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.676765 (E_RNA) where: Base-Base interactions energy: -270.223 where: short stacking energy: -116.678 Base-Backbone interact. energy: 0.508 local terms energy: -140.961930 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -33.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -396.752210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.752210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.752210 (E_RNA) where: Base-Base interactions energy: -278.515 where: short stacking energy: -128.674 Base-Backbone interact. energy: -0.173 local terms energy: -118.063709 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -32.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -390.948747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.948747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.948747 (E_RNA) where: Base-Base interactions energy: -265.496 where: short stacking energy: -111.289 Base-Backbone interact. energy: -0.344 local terms energy: -125.109304 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -29.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -373.454097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.454097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.454097 (E_RNA) where: Base-Base interactions energy: -251.484 where: short stacking energy: -105.799 Base-Backbone interact. energy: -0.735 local terms energy: -121.234597 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -31.109 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: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -258.932473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.932473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.932473 (E_RNA) where: Base-Base interactions energy: -161.648 where: short stacking energy: -84.820 Base-Backbone interact. energy: -0.492 local terms energy: -96.792622 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -8.445 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: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -244.201831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.201831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.201831 (E_RNA) where: Base-Base interactions energy: -160.720 where: short stacking energy: -80.844 Base-Backbone interact. energy: 0.867 local terms energy: -84.349260 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -8.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -128.662038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.662038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.662038 (E_RNA) where: Base-Base interactions energy: -40.971 where: short stacking energy: -40.778 Base-Backbone interact. energy: -0.131 local terms energy: -87.559597 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -0.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -467.095623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.095623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.095623 (E_RNA) where: Base-Base interactions energy: -316.213 where: short stacking energy: -143.893 Base-Backbone interact. energy: -0.160 local terms energy: -150.723092 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -45.782 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: 216 Temperature: 0.950000 Total energy: -424.810672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.810672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.810672 (E_RNA) where: Base-Base interactions energy: -279.966 where: short stacking energy: -132.880 Base-Backbone interact. energy: -0.179 local terms energy: -144.666311 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -36.194 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: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -428.382341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.382341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.382341 (E_RNA) where: Base-Base interactions energy: -278.453 where: short stacking energy: -129.315 Base-Backbone interact. energy: -0.002 local terms energy: -149.927569 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -44.577 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: 4, replica: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -406.622993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.622993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.622993 (E_RNA) where: Base-Base interactions energy: -276.697 where: short stacking energy: -117.170 Base-Backbone interact. energy: -0.817 local terms energy: -129.109225 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -31.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -393.536618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.536618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.536618 (E_RNA) where: Base-Base interactions energy: -266.899 where: short stacking energy: -124.106 Base-Backbone interact. energy: -0.075 local terms energy: -126.561672 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -31.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -381.604521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.604521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.604521 (E_RNA) where: Base-Base interactions energy: -275.314 where: short stacking energy: -102.605 Base-Backbone interact. energy: -0.756 local terms energy: -105.534716 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -25.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -358.298124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.298124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.298124 (E_RNA) where: Base-Base interactions energy: -248.291 where: short stacking energy: -110.884 Base-Backbone interact. energy: -0.571 local terms energy: -109.435589 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -29.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -286.841440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.841440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.841440 (E_RNA) where: Base-Base interactions energy: -177.810 where: short stacking energy: -74.168 Base-Backbone interact. energy: -0.361 local terms energy: -108.670523 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -14.947 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: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -214.061745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.061745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.061745 (E_RNA) where: Base-Base interactions energy: -129.963 where: short stacking energy: -72.248 Base-Backbone interact. energy: -0.452 local terms energy: -83.647070 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -7.073 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: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -145.507272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.507272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.507272 (E_RNA) where: Base-Base interactions energy: -57.468 where: short stacking energy: -45.805 Base-Backbone interact. energy: -0.353 local terms energy: -87.686621 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -12.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -460.610700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.610700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.610700 (E_RNA) where: Base-Base interactions energy: -300.489 where: short stacking energy: -136.027 Base-Backbone interact. energy: -0.095 local terms energy: -160.026667 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -46.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -437.527656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.527656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.527656 (E_RNA) where: Base-Base interactions energy: -305.860 where: short stacking energy: -143.114 Base-Backbone interact. energy: -0.267 local terms energy: -131.400815 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -21.498 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: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -413.636076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.636076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.636076 (E_RNA) where: Base-Base interactions energy: -276.791 where: short stacking energy: -125.182 Base-Backbone interact. energy: -0.202 local terms energy: -136.642817 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -398.194255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.194255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.194255 (E_RNA) where: Base-Base interactions energy: -278.835 where: short stacking energy: -116.319 Base-Backbone interact. energy: -0.272 local terms energy: -119.087073 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -29.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -370.261430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.261430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.261430 (E_RNA) where: Base-Base interactions energy: -244.394 where: short stacking energy: -106.784 Base-Backbone interact. energy: -0.466 local terms energy: -125.400737 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -28.573 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: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -374.646268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.646268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.646268 (E_RNA) where: Base-Base interactions energy: -255.536 where: short stacking energy: -111.866 Base-Backbone interact. energy: -0.466 local terms energy: -118.644362 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -28.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -368.659699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.659699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.659699 (E_RNA) where: Base-Base interactions energy: -240.477 where: short stacking energy: -109.308 Base-Backbone interact. energy: -0.504 local terms energy: -127.679431 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -18.817 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: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -338.751978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.751978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.751978 (E_RNA) where: Base-Base interactions energy: -236.755 where: short stacking energy: -102.594 Base-Backbone interact. energy: -0.178 local terms energy: -101.819146 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -7.705 tors. eta vs tors. theta energy: -26.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -220.847644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.847644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.847644 (E_RNA) where: Base-Base interactions energy: -129.093 where: short stacking energy: -70.683 Base-Backbone interact. energy: -0.249 local terms energy: -91.505692 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -4.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -145.540748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.540748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.540748 (E_RNA) where: Base-Base interactions energy: -58.402 where: short stacking energy: -35.754 Base-Backbone interact. energy: -0.304 local terms energy: -86.834645 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -0.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -438.884790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.884790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.884790 (E_RNA) where: Base-Base interactions energy: -298.935 where: short stacking energy: -129.902 Base-Backbone interact. energy: -0.284 local terms energy: -139.665611 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -21.323 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: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -456.377796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.377796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.377796 (E_RNA) where: Base-Base interactions energy: -309.407 where: short stacking energy: -143.326 Base-Backbone interact. energy: 0.616 local terms energy: -147.586981 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -45.257 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: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -412.209590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.209590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.209590 (E_RNA) where: Base-Base interactions energy: -279.642 where: short stacking energy: -131.013 Base-Backbone interact. energy: 0.667 local terms energy: -133.234437 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -36.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -402.944846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.944846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.944846 (E_RNA) where: Base-Base interactions energy: -269.407 where: short stacking energy: -126.247 Base-Backbone interact. energy: -0.565 local terms energy: -132.973240 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -15.795 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: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -394.914879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.914879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.914879 (E_RNA) where: Base-Base interactions energy: -264.159 where: short stacking energy: -115.278 Base-Backbone interact. energy: -0.223 local terms energy: -130.532238 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -34.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -365.804004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.804004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.804004 (E_RNA) where: Base-Base interactions energy: -252.099 where: short stacking energy: -110.020 Base-Backbone interact. energy: 0.147 local terms energy: -113.852008 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -28.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -364.691671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.691671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.691671 (E_RNA) where: Base-Base interactions energy: -244.743 where: short stacking energy: -116.815 Base-Backbone interact. energy: -0.781 local terms energy: -119.167394 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -24.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -359.808931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.808931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.808931 (E_RNA) where: Base-Base interactions energy: -247.017 where: short stacking energy: -108.132 Base-Backbone interact. energy: 1.262 local terms energy: -114.054244 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -27.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -202.902606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.902606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.902606 (E_RNA) where: Base-Base interactions energy: -111.168 where: short stacking energy: -58.679 Base-Backbone interact. energy: -0.406 local terms energy: -91.328037 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -3.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -138.538393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.538393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.538393 (E_RNA) where: Base-Base interactions energy: -52.541 where: short stacking energy: -42.630 Base-Backbone interact. energy: -0.743 local terms energy: -85.254831 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: 1.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -438.592374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.592374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.592374 (E_RNA) where: Base-Base interactions energy: -301.486 where: short stacking energy: -116.660 Base-Backbone interact. energy: -0.436 local terms energy: -136.670726 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -33.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -450.560945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.560945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.560945 (E_RNA) where: Base-Base interactions energy: -299.274 where: short stacking energy: -135.409 Base-Backbone interact. energy: -0.016 local terms energy: -151.270865 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -44.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -418.138813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.138813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.138813 (E_RNA) where: Base-Base interactions energy: -274.009 where: short stacking energy: -121.457 Base-Backbone interact. energy: -0.137 local terms energy: -143.992229 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -21.855 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: 4, replica: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -412.961246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.961246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.961246 (E_RNA) where: Base-Base interactions energy: -274.015 where: short stacking energy: -123.317 Base-Backbone interact. energy: -0.064 local terms energy: -138.882297 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -31.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -403.826019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.826019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.826019 (E_RNA) where: Base-Base interactions energy: -272.246 where: short stacking energy: -131.211 Base-Backbone interact. energy: -0.304 local terms energy: -131.275929 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -33.465 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: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -380.651688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.651688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.651688 (E_RNA) where: Base-Base interactions energy: -262.341 where: short stacking energy: -105.781 Base-Backbone interact. energy: -0.215 local terms energy: -118.095557 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -26.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -334.476648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.476648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.476648 (E_RNA) where: Base-Base interactions energy: -217.731 where: short stacking energy: -99.436 Base-Backbone interact. energy: -0.362 local terms energy: -116.382865 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -17.703 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: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -352.757132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.757132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.757132 (E_RNA) where: Base-Base interactions energy: -222.281 where: short stacking energy: -101.803 Base-Backbone interact. energy: 1.319 local terms energy: -131.795063 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -29.513 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: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -214.147072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.147072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.147072 (E_RNA) where: Base-Base interactions energy: -121.893 where: short stacking energy: -50.085 Base-Backbone interact. energy: -0.143 local terms energy: -92.110761 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -6.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -128.993261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.993261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.993261 (E_RNA) where: Base-Base interactions energy: -46.070 where: short stacking energy: -38.258 Base-Backbone interact. energy: -1.626 local terms energy: -81.297988 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: 2.745 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: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -460.277685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.277685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.277685 (E_RNA) where: Base-Base interactions energy: -311.135 where: short stacking energy: -147.688 Base-Backbone interact. energy: -0.013 local terms energy: -149.129551 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -42.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -436.590885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.590885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.590885 (E_RNA) where: Base-Base interactions energy: -298.372 where: short stacking energy: -137.553 Base-Backbone interact. energy: -0.328 local terms energy: -137.891410 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -42.806 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: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -424.181818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.181818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.181818 (E_RNA) where: Base-Base interactions energy: -288.115 where: short stacking energy: -130.370 Base-Backbone interact. energy: -0.331 local terms energy: -135.735645 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -381.981592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.981592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.981592 (E_RNA) where: Base-Base interactions energy: -257.790 where: short stacking energy: -110.785 Base-Backbone interact. energy: 1.423 local terms energy: -125.615098 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -30.654 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: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -396.769965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.769965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.769965 (E_RNA) where: Base-Base interactions energy: -275.351 where: short stacking energy: -111.539 Base-Backbone interact. energy: -2.014 local terms energy: -119.404311 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -22.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -412.811124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.811124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.811124 (E_RNA) where: Base-Base interactions energy: -287.128 where: short stacking energy: -141.497 Base-Backbone interact. energy: 0.053 local terms energy: -125.736213 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -35.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -340.843346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.843346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.843346 (E_RNA) where: Base-Base interactions energy: -240.855 where: short stacking energy: -100.489 Base-Backbone interact. energy: -1.458 local terms energy: -98.530063 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -16.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -322.464279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.464279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.464279 (E_RNA) where: Base-Base interactions energy: -210.993 where: short stacking energy: -91.106 Base-Backbone interact. energy: -0.395 local terms energy: -111.075844 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -20.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -228.878914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.878914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.878914 (E_RNA) where: Base-Base interactions energy: -131.265 where: short stacking energy: -71.943 Base-Backbone interact. energy: 0.226 local terms energy: -97.839895 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -8.019 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: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -130.950165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.950165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.950165 (E_RNA) where: Base-Base interactions energy: -44.234 where: short stacking energy: -42.500 Base-Backbone interact. energy: -0.070 local terms energy: -86.646212 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -1.349 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: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -456.116547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.116547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.116547 (E_RNA) where: Base-Base interactions energy: -306.901 where: short stacking energy: -147.268 Base-Backbone interact. energy: -0.001 local terms energy: -149.214341 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -44.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -446.379395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.379395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.379395 (E_RNA) where: Base-Base interactions energy: -298.373 where: short stacking energy: -130.972 Base-Backbone interact. energy: -0.314 local terms energy: -147.692578 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -25.075 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: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -430.697661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.697661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.697661 (E_RNA) where: Base-Base interactions energy: -282.154 where: short stacking energy: -128.517 Base-Backbone interact. energy: -0.951 local terms energy: -147.592119 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -22.921 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: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -405.070387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.070387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.070387 (E_RNA) where: Base-Base interactions energy: -281.626 where: short stacking energy: -125.721 Base-Backbone interact. energy: -0.313 local terms energy: -123.131495 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -32.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -375.049947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.049947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.049947 (E_RNA) where: Base-Base interactions energy: -252.644 where: short stacking energy: -115.335 Base-Backbone interact. energy: -0.318 local terms energy: -122.088533 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -25.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -410.860231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.860231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.860231 (E_RNA) where: Base-Base interactions energy: -297.204 where: short stacking energy: -132.874 Base-Backbone interact. energy: -0.270 local terms energy: -113.387002 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -38.458 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: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -395.143844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.143844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.143844 (E_RNA) where: Base-Base interactions energy: -267.505 where: short stacking energy: -119.288 Base-Backbone interact. energy: -0.404 local terms energy: -127.234774 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -16.389 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: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -229.988913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.988913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.988913 (E_RNA) where: Base-Base interactions energy: -136.243 where: short stacking energy: -78.218 Base-Backbone interact. energy: 1.628 local terms energy: -95.374065 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -11.064 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: 9, replica: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -296.592271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.592271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.592271 (E_RNA) where: Base-Base interactions energy: -189.740 where: short stacking energy: -84.978 Base-Backbone interact. energy: 0.320 local terms energy: -107.172859 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -22.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -123.431718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.431718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.431718 (E_RNA) where: Base-Base interactions energy: -61.498 where: short stacking energy: -33.039 Base-Backbone interact. energy: -0.479 local terms energy: -61.454722 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: 8.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -463.307515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.307515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.307515 (E_RNA) where: Base-Base interactions energy: -303.359 where: short stacking energy: -142.554 Base-Backbone interact. energy: -0.077 local terms energy: -159.871011 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -35.608 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -47.427 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: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -451.617992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.617992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.617992 (E_RNA) where: Base-Base interactions energy: -305.492 where: short stacking energy: -144.343 Base-Backbone interact. energy: -0.586 local terms energy: -145.540405 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -43.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -427.986136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.986136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.986136 (E_RNA) where: Base-Base interactions energy: -290.232 where: short stacking energy: -130.964 Base-Backbone interact. energy: -0.532 local terms energy: -137.221637 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -32.658 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: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -401.526304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.526304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.526304 (E_RNA) where: Base-Base interactions energy: -270.333 where: short stacking energy: -117.676 Base-Backbone interact. energy: -0.235 local terms energy: -130.958922 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -32.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -413.716232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.716232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.716232 (E_RNA) where: Base-Base interactions energy: -273.910 where: short stacking energy: -124.303 Base-Backbone interact. energy: -0.045 local terms energy: -139.761281 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -376.587736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.587736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.587736 (E_RNA) where: Base-Base interactions energy: -251.864 where: short stacking energy: -123.749 Base-Backbone interact. energy: -0.201 local terms energy: -124.522527 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -32.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -373.711682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.711682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.711682 (E_RNA) where: Base-Base interactions energy: -248.044 where: short stacking energy: -106.508 Base-Backbone interact. energy: -0.856 local terms energy: -124.812304 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -24.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -231.073788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.073788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.073788 (E_RNA) where: Base-Base interactions energy: -145.198 where: short stacking energy: -69.065 Base-Backbone interact. energy: -0.443 local terms energy: -85.432969 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -5.573 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: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -236.070182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.070182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.070182 (E_RNA) where: Base-Base interactions energy: -142.127 where: short stacking energy: -59.027 Base-Backbone interact. energy: -0.841 local terms energy: -93.101935 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -11.407 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: 222 Temperature: 1.350000 Total energy: -129.839566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.839566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.839566 (E_RNA) where: Base-Base interactions energy: -50.101 where: short stacking energy: -33.186 Base-Backbone interact. energy: 0.229 local terms energy: -79.968391 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: 1.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -466.149101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.149101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.149101 (E_RNA) where: Base-Base interactions energy: -314.930 where: short stacking energy: -148.854 Base-Backbone interact. energy: -0.017 local terms energy: -151.202129 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -45.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -446.062969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.062969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.062969 (E_RNA) where: Base-Base interactions energy: -298.081 where: short stacking energy: -128.638 Base-Backbone interact. energy: -0.269 local terms energy: -147.712762 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -40.111 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: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -418.131831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.131831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.131831 (E_RNA) where: Base-Base interactions energy: -276.244 where: short stacking energy: -118.233 Base-Backbone interact. energy: -0.840 local terms energy: -141.047633 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -25.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -413.321126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.321126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.321126 (E_RNA) where: Base-Base interactions energy: -278.295 where: short stacking energy: -134.374 Base-Backbone interact. energy: -0.208 local terms energy: -134.818036 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -35.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -397.597601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.597601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.597601 (E_RNA) where: Base-Base interactions energy: -268.752 where: short stacking energy: -123.960 Base-Backbone interact. energy: 0.536 local terms energy: -129.381961 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -38.168 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: 223 Temperature: 1.150000 Total energy: -340.291077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.291077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.291077 (E_RNA) where: Base-Base interactions energy: -222.306 where: short stacking energy: -94.154 Base-Backbone interact. energy: -0.457 local terms energy: -117.527618 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -21.628 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: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -373.737302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.737302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.737302 (E_RNA) where: Base-Base interactions energy: -250.937 where: short stacking energy: -110.601 Base-Backbone interact. energy: -0.031 local terms energy: -122.770156 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -30.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -249.205329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.205329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.205329 (E_RNA) where: Base-Base interactions energy: -159.690 where: short stacking energy: -82.971 Base-Backbone interact. energy: -0.611 local terms energy: -88.904629 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -7.575 tors. eta vs tors. theta energy: -10.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -217.318349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.318349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.318349 (E_RNA) where: Base-Base interactions energy: -124.631 where: short stacking energy: -54.993 Base-Backbone interact. energy: 0.049 local terms energy: -92.736141 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -7.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -129.648670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.648670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.648670 (E_RNA) where: Base-Base interactions energy: -52.727 where: short stacking energy: -51.684 Base-Backbone interact. energy: -0.203 local terms energy: -76.718751 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -2.854 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: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -464.158454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.158454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.158454 (E_RNA) where: Base-Base interactions energy: -309.492 where: short stacking energy: -140.902 Base-Backbone interact. energy: -0.098 local terms energy: -154.568829 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -46.282 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: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -447.427882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.427882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.427882 (E_RNA) where: Base-Base interactions energy: -307.003 where: short stacking energy: -139.970 Base-Backbone interact. energy: -0.046 local terms energy: -140.378674 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -39.337 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: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -399.118217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.118217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.118217 (E_RNA) where: Base-Base interactions energy: -269.466 where: short stacking energy: -112.917 Base-Backbone interact. energy: 1.619 local terms energy: -131.271696 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -27.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -413.763523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.763523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.763523 (E_RNA) where: Base-Base interactions energy: -287.667 where: short stacking energy: -138.006 Base-Backbone interact. energy: -0.124 local terms energy: -125.972801 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -36.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -405.569848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.569848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.569848 (E_RNA) where: Base-Base interactions energy: -279.373 where: short stacking energy: -123.847 Base-Backbone interact. energy: -0.123 local terms energy: -126.074750 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -25.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -327.841524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.841524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.841524 (E_RNA) where: Base-Base interactions energy: -219.581 where: short stacking energy: -94.121 Base-Backbone interact. energy: 5.820 local terms energy: -114.080418 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -20.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -358.537711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.537711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.537711 (E_RNA) where: Base-Base interactions energy: -243.408 where: short stacking energy: -93.788 Base-Backbone interact. energy: -0.580 local terms energy: -114.549520 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -22.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -213.150577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.150577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.150577 (E_RNA) where: Base-Base interactions energy: -117.385 where: short stacking energy: -60.552 Base-Backbone interact. energy: -0.502 local terms energy: -95.263720 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -6.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -250.571119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.571119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.571119 (E_RNA) where: Base-Base interactions energy: -154.750 where: short stacking energy: -68.950 Base-Backbone interact. energy: 0.110 local terms energy: -95.931277 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -4.043 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: 224 Temperature: 1.350000 Total energy: -132.316678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.316678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.316678 (E_RNA) where: Base-Base interactions energy: -42.790 where: short stacking energy: -42.790 Base-Backbone interact. energy: -0.217 local terms energy: -89.309849 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -5.857 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: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -450.874090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.874090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.874090 (E_RNA) where: Base-Base interactions energy: -303.528 where: short stacking energy: -145.174 Base-Backbone interact. energy: -0.025 local terms energy: -147.320658 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -39.133 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: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -448.542175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.542175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.542175 (E_RNA) where: Base-Base interactions energy: -306.453 where: short stacking energy: -130.741 Base-Backbone interact. energy: -0.011 local terms energy: -142.077950 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -39.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -400.669309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.669309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.669309 (E_RNA) where: Base-Base interactions energy: -264.489 where: short stacking energy: -113.303 Base-Backbone interact. energy: 1.053 local terms energy: -137.232796 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -29.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -407.146012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.146012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.146012 (E_RNA) where: Base-Base interactions energy: -269.825 where: short stacking energy: -113.317 Base-Backbone interact. energy: -0.438 local terms energy: -136.883514 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -32.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -402.905373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.905373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.905373 (E_RNA) where: Base-Base interactions energy: -283.213 where: short stacking energy: -117.065 Base-Backbone interact. energy: -0.033 local terms energy: -119.659357 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -34.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -398.808885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.808885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.808885 (E_RNA) where: Base-Base interactions energy: -270.477 where: short stacking energy: -118.250 Base-Backbone interact. energy: -0.497 local terms energy: -127.835605 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -36.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -348.322488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.322488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.322488 (E_RNA) where: Base-Base interactions energy: -237.103 where: short stacking energy: -93.105 Base-Backbone interact. energy: -1.357 local terms energy: -109.862098 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -21.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -271.836233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.836233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.836233 (E_RNA) where: Base-Base interactions energy: -166.970 where: short stacking energy: -81.076 Base-Backbone interact. energy: -0.888 local terms energy: -103.977603 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -16.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -226.549042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.549042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.549042 (E_RNA) where: Base-Base interactions energy: -136.757 where: short stacking energy: -58.933 Base-Backbone interact. energy: 0.538 local terms energy: -90.329624 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -7.987 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: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -119.831381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.831381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.831381 (E_RNA) where: Base-Base interactions energy: -36.120 where: short stacking energy: -32.807 Base-Backbone interact. energy: -0.470 local terms energy: -83.241277 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -6.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -450.864212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.864212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.864212 (E_RNA) where: Base-Base interactions energy: -305.123 where: short stacking energy: -141.257 Base-Backbone interact. energy: -0.004 local terms energy: -145.737343 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -451.901668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.901668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.901668 (E_RNA) where: Base-Base interactions energy: -311.140 where: short stacking energy: -141.059 Base-Backbone interact. energy: -0.142 local terms energy: -140.620185 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -40.879 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: 3, replica: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -405.344350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.344350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.344350 (E_RNA) where: Base-Base interactions energy: -269.622 where: short stacking energy: -114.462 Base-Backbone interact. energy: -0.315 local terms energy: -135.406673 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -35.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -402.127274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.127274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.127274 (E_RNA) where: Base-Base interactions energy: -281.320 where: short stacking energy: -109.504 Base-Backbone interact. energy: -0.470 local terms energy: -120.337569 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -26.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -401.492165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.492165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.492165 (E_RNA) where: Base-Base interactions energy: -263.665 where: short stacking energy: -115.534 Base-Backbone interact. energy: -0.554 local terms energy: -137.273407 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -21.659 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: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -409.793667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.793667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.793667 (E_RNA) where: Base-Base interactions energy: -274.631 where: short stacking energy: -119.076 Base-Backbone interact. energy: -1.539 local terms energy: -133.623136 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -35.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -351.020461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.020461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.020461 (E_RNA) where: Base-Base interactions energy: -245.365 where: short stacking energy: -108.303 Base-Backbone interact. energy: 0.736 local terms energy: -106.390532 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -22.304 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: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -274.632484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.632484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.632484 (E_RNA) where: Base-Base interactions energy: -177.663 where: short stacking energy: -72.998 Base-Backbone interact. energy: -0.633 local terms energy: -96.336122 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -7.501 tors. eta vs tors. theta energy: -16.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -223.888099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.888099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.888099 (E_RNA) where: Base-Base interactions energy: -139.121 where: short stacking energy: -63.566 Base-Backbone interact. energy: -0.119 local terms energy: -84.647654 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -5.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -131.459936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.459936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.459936 (E_RNA) where: Base-Base interactions energy: -48.999 where: short stacking energy: -46.553 Base-Backbone interact. energy: -0.378 local terms energy: -82.083020 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -0.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -460.312927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.312927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.312927 (E_RNA) where: Base-Base interactions energy: -304.000 where: short stacking energy: -145.558 Base-Backbone interact. energy: -0.251 local terms energy: -156.061431 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -44.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -453.841620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.841620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.841620 (E_RNA) where: Base-Base interactions energy: -303.003 where: short stacking energy: -143.727 Base-Backbone interact. energy: -1.984 local terms energy: -148.854379 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -40.257 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: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -404.727948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.727948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.727948 (E_RNA) where: Base-Base interactions energy: -272.562 where: short stacking energy: -117.982 Base-Backbone interact. energy: -0.255 local terms energy: -131.911048 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -29.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -407.608913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.608913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.608913 (E_RNA) where: Base-Base interactions energy: -274.583 where: short stacking energy: -126.564 Base-Backbone interact. energy: -0.226 local terms energy: -132.799950 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -32.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -383.549537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.549537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.549537 (E_RNA) where: Base-Base interactions energy: -272.113 where: short stacking energy: -120.751 Base-Backbone interact. energy: 0.402 local terms energy: -111.838471 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -24.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -349.454754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.454754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.454754 (E_RNA) where: Base-Base interactions energy: -238.168 where: short stacking energy: -101.211 Base-Backbone interact. energy: 0.559 local terms energy: -111.845624 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -19.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -389.515151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.515151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.515151 (E_RNA) where: Base-Base interactions energy: -263.459 where: short stacking energy: -119.029 Base-Backbone interact. energy: -0.128 local terms energy: -125.927504 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -31.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -232.028859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.028859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.028859 (E_RNA) where: Base-Base interactions energy: -149.506 where: short stacking energy: -77.983 Base-Backbone interact. energy: -0.316 local terms energy: -82.206794 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -14.177 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -9.627 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: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -260.800776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.800776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.800776 (E_RNA) where: Base-Base interactions energy: -167.496 where: short stacking energy: -85.623 Base-Backbone interact. energy: -2.065 local terms energy: -91.239698 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -7.408 tors. eta vs tors. theta energy: -15.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -130.045684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.045684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.045684 (E_RNA) where: Base-Base interactions energy: -42.621 where: short stacking energy: -35.065 Base-Backbone interact. energy: 2.565 local terms energy: -89.990595 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -2.909 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: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -467.656697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.656697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.656697 (E_RNA) where: Base-Base interactions energy: -313.280 where: short stacking energy: -134.531 Base-Backbone interact. energy: 0.073 local terms energy: -154.449247 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -42.096 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: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -466.226064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.226064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.226064 (E_RNA) where: Base-Base interactions energy: -307.669 where: short stacking energy: -147.614 Base-Backbone interact. energy: -0.345 local terms energy: -158.212451 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -27.428 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: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -419.535433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.535433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.535433 (E_RNA) where: Base-Base interactions energy: -299.485 where: short stacking energy: -142.206 Base-Backbone interact. energy: -0.254 local terms energy: -119.796910 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -17.719 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: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -396.951718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.951718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.951718 (E_RNA) where: Base-Base interactions energy: -264.464 where: short stacking energy: -121.959 Base-Backbone interact. energy: -0.031 local terms energy: -132.457407 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -34.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -382.741621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.741621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.741621 (E_RNA) where: Base-Base interactions energy: -260.369 where: short stacking energy: -110.368 Base-Backbone interact. energy: 0.486 local terms energy: -122.859305 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -16.264 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: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -367.564013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.564013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.564013 (E_RNA) where: Base-Base interactions energy: -235.599 where: short stacking energy: -105.064 Base-Backbone interact. energy: -0.206 local terms energy: -131.759241 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -26.549 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: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -350.532547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.532547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.532547 (E_RNA) where: Base-Base interactions energy: -228.805 where: short stacking energy: -109.593 Base-Backbone interact. energy: -0.421 local terms energy: -121.306561 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -14.689 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: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -234.919528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.919528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.919528 (E_RNA) where: Base-Base interactions energy: -139.454 where: short stacking energy: -74.108 Base-Backbone interact. energy: 0.511 local terms energy: -95.976968 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -14.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -215.264825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.264825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.264825 (E_RNA) where: Base-Base interactions energy: -133.138 where: short stacking energy: -75.077 Base-Backbone interact. energy: 0.039 local terms energy: -82.165832 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -1.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -125.136307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.136307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.136307 (E_RNA) where: Base-Base interactions energy: -41.602 where: short stacking energy: -41.094 Base-Backbone interact. energy: -0.331 local terms energy: -83.203208 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: 2.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -459.551390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.551390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.551390 (E_RNA) where: Base-Base interactions energy: -308.888 where: short stacking energy: -135.142 Base-Backbone interact. energy: -0.536 local terms energy: -150.127531 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -40.623 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: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -465.386459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.386459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.386459 (E_RNA) where: Base-Base interactions energy: -314.125 where: short stacking energy: -138.275 Base-Backbone interact. energy: -0.024 local terms energy: -151.237556 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -23.510 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: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -418.401904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.401904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.401904 (E_RNA) where: Base-Base interactions energy: -281.093 where: short stacking energy: -118.494 Base-Backbone interact. energy: -0.104 local terms energy: -137.204709 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -32.532 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: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -410.760510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.760510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.760510 (E_RNA) where: Base-Base interactions energy: -272.606 where: short stacking energy: -130.733 Base-Backbone interact. energy: -0.747 local terms energy: -137.407298 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -34.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -387.352769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.352769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.352769 (E_RNA) where: Base-Base interactions energy: -265.021 where: short stacking energy: -119.690 Base-Backbone interact. energy: -0.092 local terms energy: -122.240319 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -32.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -391.929102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.929102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.929102 (E_RNA) where: Base-Base interactions energy: -258.630 where: short stacking energy: -112.638 Base-Backbone interact. energy: 0.644 local terms energy: -133.943360 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -29.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -328.458586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.458586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.458586 (E_RNA) where: Base-Base interactions energy: -206.862 where: short stacking energy: -87.972 Base-Backbone interact. energy: 0.998 local terms energy: -122.594432 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -20.604 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: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -232.993386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.993386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.993386 (E_RNA) where: Base-Base interactions energy: -133.832 where: short stacking energy: -66.548 Base-Backbone interact. energy: -0.379 local terms energy: -98.782526 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -8.892 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: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -224.579961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.579961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.579961 (E_RNA) where: Base-Base interactions energy: -132.739 where: short stacking energy: -70.246 Base-Backbone interact. energy: -0.164 local terms energy: -91.677684 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -6.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -155.228010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.228010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.228010 (E_RNA) where: Base-Base interactions energy: -76.428 where: short stacking energy: -51.165 Base-Backbone interact. energy: -0.179 local terms energy: -78.620705 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -0.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -472.921042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.921042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.921042 (E_RNA) where: Base-Base interactions energy: -314.241 where: short stacking energy: -141.301 Base-Backbone interact. energy: -0.084 local terms energy: -158.595246 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -467.706653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.706653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.706653 (E_RNA) where: Base-Base interactions energy: -323.219 where: short stacking energy: -144.187 Base-Backbone interact. energy: -0.013 local terms energy: -144.475205 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -421.484374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.484374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.484374 (E_RNA) where: Base-Base interactions energy: -285.252 where: short stacking energy: -117.403 Base-Backbone interact. energy: 0.321 local terms energy: -136.553148 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -32.147 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: 4, replica: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -405.870847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.870847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.870847 (E_RNA) where: Base-Base interactions energy: -262.621 where: short stacking energy: -114.695 Base-Backbone interact. energy: -1.066 local terms energy: -142.184072 where: bonds (distance) C4'-P energy: -32.065 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -33.672 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: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -372.785238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.785238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.785238 (E_RNA) where: Base-Base interactions energy: -257.665 where: short stacking energy: -110.596 Base-Backbone interact. energy: -0.335 local terms energy: -114.785472 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -19.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -397.862107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.862107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.862107 (E_RNA) where: Base-Base interactions energy: -270.801 where: short stacking energy: -118.564 Base-Backbone interact. energy: -0.028 local terms energy: -127.033223 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -15.002 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: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -351.253056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.253056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.253056 (E_RNA) where: Base-Base interactions energy: -223.049 where: short stacking energy: -96.099 Base-Backbone interact. energy: -0.795 local terms energy: -127.409412 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -26.220 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: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -249.814220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.814220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.814220 (E_RNA) where: Base-Base interactions energy: -152.456 where: short stacking energy: -74.073 Base-Backbone interact. energy: -0.331 local terms energy: -97.027398 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -14.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -171.184456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.184456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.184456 (E_RNA) where: Base-Base interactions energy: -79.042 where: short stacking energy: -51.913 Base-Backbone interact. energy: 0.352 local terms energy: -92.494452 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -7.788 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: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -208.511246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.511246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.511246 (E_RNA) where: Base-Base interactions energy: -107.337 where: short stacking energy: -56.788 Base-Backbone interact. energy: -0.599 local terms energy: -100.575127 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -3.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -461.133591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.133591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.133591 (E_RNA) where: Base-Base interactions energy: -310.097 where: short stacking energy: -140.951 Base-Backbone interact. energy: -0.803 local terms energy: -150.233490 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -24.717 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: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -423.741844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.741844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.741844 (E_RNA) where: Base-Base interactions energy: -287.696 where: short stacking energy: -138.088 Base-Backbone interact. energy: -0.357 local terms energy: -135.689135 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -33.649 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -34.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -452.498535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.498535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.498535 (E_RNA) where: Base-Base interactions energy: -303.573 where: short stacking energy: -140.851 Base-Backbone interact. energy: -0.071 local terms energy: -148.855114 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -20.907 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: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -411.624715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.624715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.624715 (E_RNA) where: Base-Base interactions energy: -267.369 where: short stacking energy: -121.185 Base-Backbone interact. energy: -0.011 local terms energy: -144.244420 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -37.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -395.042666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.042666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.042666 (E_RNA) where: Base-Base interactions energy: -273.063 where: short stacking energy: -114.228 Base-Backbone interact. energy: -0.515 local terms energy: -121.464365 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -28.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -401.833092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.833092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.833092 (E_RNA) where: Base-Base interactions energy: -272.219 where: short stacking energy: -126.439 Base-Backbone interact. energy: 1.081 local terms energy: -130.695039 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -20.645 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: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -324.237906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.237906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.237906 (E_RNA) where: Base-Base interactions energy: -207.529 where: short stacking energy: -91.015 Base-Backbone interact. energy: -1.175 local terms energy: -115.534029 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -19.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -274.042844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.042844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.042844 (E_RNA) where: Base-Base interactions energy: -155.933 where: short stacking energy: -78.062 Base-Backbone interact. energy: -0.287 local terms energy: -117.823237 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -19.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -151.528596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.528596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.528596 (E_RNA) where: Base-Base interactions energy: -62.382 where: short stacking energy: -59.363 Base-Backbone interact. energy: -0.007 local terms energy: -89.140024 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: -13.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -235.257315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.257315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.257315 (E_RNA) where: Base-Base interactions energy: -139.251 where: short stacking energy: -77.143 Base-Backbone interact. energy: -0.726 local terms energy: -95.279378 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -13.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -469.421042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.421042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.421042 (E_RNA) where: Base-Base interactions energy: -326.428 where: short stacking energy: -136.813 Base-Backbone interact. energy: -0.510 local terms energy: -142.483044 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -37.626 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: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -436.789828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.789828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.789828 (E_RNA) where: Base-Base interactions energy: -294.941 where: short stacking energy: -135.966 Base-Backbone interact. energy: -0.163 local terms energy: -141.685383 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -20.313 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: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -440.131421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.131421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.131421 (E_RNA) where: Base-Base interactions energy: -291.657 where: short stacking energy: -129.865 Base-Backbone interact. energy: -0.009 local terms energy: -148.465013 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -40.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -413.281691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.281691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.281691 (E_RNA) where: Base-Base interactions energy: -284.040 where: short stacking energy: -127.856 Base-Backbone interact. energy: -0.117 local terms energy: -129.124448 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -32.627 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: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -397.637711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.637711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.637711 (E_RNA) where: Base-Base interactions energy: -270.775 where: short stacking energy: -111.079 Base-Backbone interact. energy: -0.721 local terms energy: -126.141004 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -21.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -413.625717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.625717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.625717 (E_RNA) where: Base-Base interactions energy: -273.140 where: short stacking energy: -117.268 Base-Backbone interact. energy: -0.345 local terms energy: -140.140661 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -34.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -335.618534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.618534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.618534 (E_RNA) where: Base-Base interactions energy: -227.407 where: short stacking energy: -104.328 Base-Backbone interact. energy: 0.847 local terms energy: -109.058869 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -21.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -291.829982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.829982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.829982 (E_RNA) where: Base-Base interactions energy: -180.871 where: short stacking energy: -90.175 Base-Backbone interact. energy: -0.552 local terms energy: -110.407488 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -17.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -215.261994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.261994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.261994 (E_RNA) where: Base-Base interactions energy: -126.138 where: short stacking energy: -63.411 Base-Backbone interact. energy: -2.328 local terms energy: -86.796069 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -7.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -133.948701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.948701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.948701 (E_RNA) where: Base-Base interactions energy: -45.913 where: short stacking energy: -35.822 Base-Backbone interact. energy: 0.811 local terms energy: -88.846003 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: 0.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -464.852018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.852018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.852018 (E_RNA) where: Base-Base interactions energy: -320.880 where: short stacking energy: -148.143 Base-Backbone interact. energy: -0.589 local terms energy: -143.382951 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -23.399 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: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -447.514922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.514922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.514922 (E_RNA) where: Base-Base interactions energy: -292.797 where: short stacking energy: -128.969 Base-Backbone interact. energy: 1.068 local terms energy: -155.786252 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -45.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -415.420638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.420638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.420638 (E_RNA) where: Base-Base interactions energy: -284.503 where: short stacking energy: -128.264 Base-Backbone interact. energy: -0.849 local terms energy: -130.069098 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -33.768 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: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -389.667940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.667940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.667940 (E_RNA) where: Base-Base interactions energy: -263.670 where: short stacking energy: -116.727 Base-Backbone interact. energy: -1.057 local terms energy: -124.941359 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -22.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -388.480149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.480149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.480149 (E_RNA) where: Base-Base interactions energy: -260.503 where: short stacking energy: -102.171 Base-Backbone interact. energy: -0.012 local terms energy: -127.965390 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -30.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -399.717767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.717767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.717767 (E_RNA) where: Base-Base interactions energy: -280.200 where: short stacking energy: -122.451 Base-Backbone interact. energy: 0.258 local terms energy: -119.776214 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -32.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -324.829670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.829670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.829670 (E_RNA) where: Base-Base interactions energy: -217.129 where: short stacking energy: -90.098 Base-Backbone interact. energy: -1.086 local terms energy: -106.614380 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -20.936 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: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -249.680367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.680367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.680367 (E_RNA) where: Base-Base interactions energy: -146.936 where: short stacking energy: -73.331 Base-Backbone interact. energy: 0.281 local terms energy: -103.025473 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -14.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -237.176641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.176641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.176641 (E_RNA) where: Base-Base interactions energy: -138.029 where: short stacking energy: -63.321 Base-Backbone interact. energy: -0.216 local terms energy: -98.931077 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -11.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -131.202964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.202964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.202964 (E_RNA) where: Base-Base interactions energy: -56.227 where: short stacking energy: -49.165 Base-Backbone interact. energy: -0.497 local terms energy: -74.479679 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -9.564 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: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -470.542843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.542843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.542843 (E_RNA) where: Base-Base interactions energy: -325.204 where: short stacking energy: -144.466 Base-Backbone interact. energy: -0.082 local terms energy: -145.257596 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -446.720981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.720981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.720981 (E_RNA) where: Base-Base interactions energy: -303.367 where: short stacking energy: -141.819 Base-Backbone interact. energy: -0.157 local terms energy: -143.197431 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -42.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -420.858667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.858667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.858667 (E_RNA) where: Base-Base interactions energy: -292.862 where: short stacking energy: -130.381 Base-Backbone interact. energy: -0.053 local terms energy: -127.944163 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -31.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -399.352779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.352779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.352779 (E_RNA) where: Base-Base interactions energy: -267.261 where: short stacking energy: -119.881 Base-Backbone interact. energy: 1.398 local terms energy: -133.490523 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -26.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -423.098002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.098002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.098002 (E_RNA) where: Base-Base interactions energy: -286.307 where: short stacking energy: -121.859 Base-Backbone interact. energy: -0.366 local terms energy: -136.424561 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -27.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -377.486276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.486276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.486276 (E_RNA) where: Base-Base interactions energy: -247.361 where: short stacking energy: -116.397 Base-Backbone interact. energy: -0.026 local terms energy: -130.099576 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -35.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -321.862341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.862341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.862341 (E_RNA) where: Base-Base interactions energy: -214.985 where: short stacking energy: -90.657 Base-Backbone interact. energy: -0.313 local terms energy: -106.564678 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -17.687 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: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -230.408060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.408060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.408060 (E_RNA) where: Base-Base interactions energy: -146.305 where: short stacking energy: -69.072 Base-Backbone interact. energy: -0.344 local terms energy: -83.759903 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -7.871 tors. eta vs tors. theta energy: -6.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -150.457209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.457209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.457209 (E_RNA) where: Base-Base interactions energy: -57.421 where: short stacking energy: -45.110 Base-Backbone interact. energy: -0.679 local terms energy: -92.357540 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -4.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -198.814176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.814176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.814176 (E_RNA) where: Base-Base interactions energy: -111.351 where: short stacking energy: -67.518 Base-Backbone interact. energy: -0.885 local terms energy: -86.577612 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -8.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -477.334788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.334788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.334788 (E_RNA) where: Base-Base interactions energy: -323.237 where: short stacking energy: -143.514 Base-Backbone interact. energy: -0.410 local terms energy: -153.687928 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -38.486 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: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -466.622680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.622680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.622680 (E_RNA) where: Base-Base interactions energy: -312.129 where: short stacking energy: -142.986 Base-Backbone interact. energy: -0.873 local terms energy: -153.620614 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -43.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -412.577727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.577727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.577727 (E_RNA) where: Base-Base interactions energy: -285.080 where: short stacking energy: -135.651 Base-Backbone interact. energy: -0.005 local terms energy: -127.491836 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -34.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -433.379464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.379464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.379464 (E_RNA) where: Base-Base interactions energy: -306.084 where: short stacking energy: -129.019 Base-Backbone interact. energy: -0.770 local terms energy: -126.525364 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -33.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -388.713344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.713344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.713344 (E_RNA) where: Base-Base interactions energy: -273.275 where: short stacking energy: -117.822 Base-Backbone interact. energy: 1.941 local terms energy: -117.379759 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -21.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -366.398613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.398613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.398613 (E_RNA) where: Base-Base interactions energy: -237.090 where: short stacking energy: -108.065 Base-Backbone interact. energy: -0.645 local terms energy: -128.663398 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -27.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -294.761464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.761464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.761464 (E_RNA) where: Base-Base interactions energy: -181.245 where: short stacking energy: -80.277 Base-Backbone interact. energy: -0.251 local terms energy: -113.265770 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -17.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -237.038335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.038335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.038335 (E_RNA) where: Base-Base interactions energy: -126.562 where: short stacking energy: -70.237 Base-Backbone interact. energy: -0.201 local terms energy: -110.275440 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -16.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -131.157586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.157586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.157586 (E_RNA) where: Base-Base interactions energy: -39.016 where: short stacking energy: -31.803 Base-Backbone interact. energy: -0.840 local terms energy: -91.301659 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: 3.367 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: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -204.747871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.747871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.747871 (E_RNA) where: Base-Base interactions energy: -115.554 where: short stacking energy: -62.701 Base-Backbone interact. energy: -1.116 local terms energy: -88.078372 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -8.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -462.950723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.950723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.950723 (E_RNA) where: Base-Base interactions energy: -314.148 where: short stacking energy: -135.114 Base-Backbone interact. energy: 0.806 local terms energy: -149.609706 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -39.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -445.979657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.979657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.979657 (E_RNA) where: Base-Base interactions energy: -294.213 where: short stacking energy: -135.716 Base-Backbone interact. energy: 1.330 local terms energy: -153.096949 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -26.430 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: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -435.471905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.471905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.471905 (E_RNA) where: Base-Base interactions energy: -295.874 where: short stacking energy: -125.448 Base-Backbone interact. energy: -0.136 local terms energy: -139.461259 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -34.027 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: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -401.773500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.773500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.773500 (E_RNA) where: Base-Base interactions energy: -276.978 where: short stacking energy: -115.832 Base-Backbone interact. energy: -0.853 local terms energy: -123.942739 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -20.655 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: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -384.148818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.148818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.148818 (E_RNA) where: Base-Base interactions energy: -262.879 where: short stacking energy: -111.260 Base-Backbone interact. energy: -1.286 local terms energy: -119.983850 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -30.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -383.054233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.054233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.054233 (E_RNA) where: Base-Base interactions energy: -255.149 where: short stacking energy: -115.315 Base-Backbone interact. energy: -0.407 local terms energy: -127.497805 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -32.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -337.862950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.862950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.862950 (E_RNA) where: Base-Base interactions energy: -213.983 where: short stacking energy: -98.995 Base-Backbone interact. energy: -0.797 local terms energy: -123.082467 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -26.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -258.434083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.434083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.434083 (E_RNA) where: Base-Base interactions energy: -151.371 where: short stacking energy: -77.473 Base-Backbone interact. energy: -0.086 local terms energy: -106.976979 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -18.378 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: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -258.851768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.851768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.851768 (E_RNA) where: Base-Base interactions energy: -161.781 where: short stacking energy: -73.533 Base-Backbone interact. energy: -0.830 local terms energy: -96.240848 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -14.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -138.839853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.839853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.839853 (E_RNA) where: Base-Base interactions energy: -45.026 where: short stacking energy: -44.597 Base-Backbone interact. energy: 1.845 local terms energy: -95.658580 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -1.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -467.687316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.687316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.687316 (E_RNA) where: Base-Base interactions energy: -320.178 where: short stacking energy: -144.477 Base-Backbone interact. energy: -0.247 local terms energy: -147.262826 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -20.561 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: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -442.647258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.647258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.647258 (E_RNA) where: Base-Base interactions energy: -304.163 where: short stacking energy: -139.390 Base-Backbone interact. energy: -0.114 local terms energy: -138.370926 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -37.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -441.245420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.245420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.245420 (E_RNA) where: Base-Base interactions energy: -293.909 where: short stacking energy: -134.538 Base-Backbone interact. energy: -0.069 local terms energy: -147.266678 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -42.150 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: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -415.167293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.167293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.167293 (E_RNA) where: Base-Base interactions energy: -272.546 where: short stacking energy: -122.019 Base-Backbone interact. energy: -0.691 local terms energy: -141.929973 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -23.970 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: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -350.656591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.656591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.656591 (E_RNA) where: Base-Base interactions energy: -236.074 where: short stacking energy: -110.635 Base-Backbone interact. energy: -0.575 local terms energy: -114.008286 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -20.040 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: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -393.434545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.434545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.434545 (E_RNA) where: Base-Base interactions energy: -267.070 where: short stacking energy: -125.233 Base-Backbone interact. energy: -0.033 local terms energy: -126.331385 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -367.380227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.380227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.380227 (E_RNA) where: Base-Base interactions energy: -243.760 where: short stacking energy: -115.857 Base-Backbone interact. energy: -0.121 local terms energy: -123.498967 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -31.246 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: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -291.076669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.076669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.076669 (E_RNA) where: Base-Base interactions energy: -183.279 where: short stacking energy: -91.651 Base-Backbone interact. energy: -0.079 local terms energy: -107.719525 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -24.677 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: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -229.243373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.243373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.243373 (E_RNA) where: Base-Base interactions energy: -130.677 where: short stacking energy: -74.169 Base-Backbone interact. energy: -0.818 local terms energy: -97.748524 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -13.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -131.471098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.471098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.471098 (E_RNA) where: Base-Base interactions energy: -46.443 where: short stacking energy: -45.962 Base-Backbone interact. energy: -0.488 local terms energy: -84.540324 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: 1.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -467.498601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.498601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.498601 (E_RNA) where: Base-Base interactions energy: -309.971 where: short stacking energy: -143.388 Base-Backbone interact. energy: -0.334 local terms energy: -157.193978 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -24.811 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: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -440.769631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.769631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.769631 (E_RNA) where: Base-Base interactions energy: -303.361 where: short stacking energy: -136.874 Base-Backbone interact. energy: 2.006 local terms energy: -139.414262 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -36.483 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: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -432.589414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.589414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.589414 (E_RNA) where: Base-Base interactions energy: -298.594 where: short stacking energy: -127.378 Base-Backbone interact. energy: -0.227 local terms energy: -133.768309 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -38.337 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: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -423.098514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.098514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.098514 (E_RNA) where: Base-Base interactions energy: -276.542 where: short stacking energy: -120.248 Base-Backbone interact. energy: -0.730 local terms energy: -145.826706 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -35.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -383.749795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.749795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.749795 (E_RNA) where: Base-Base interactions energy: -268.154 where: short stacking energy: -108.471 Base-Backbone interact. energy: -0.458 local terms energy: -115.137816 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -29.541 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: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -339.298772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.298772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.298772 (E_RNA) where: Base-Base interactions energy: -229.401 where: short stacking energy: -90.169 Base-Backbone interact. energy: -0.385 local terms energy: -109.513035 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -20.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -363.372408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.372408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.372408 (E_RNA) where: Base-Base interactions energy: -250.014 where: short stacking energy: -100.441 Base-Backbone interact. energy: 0.168 local terms energy: -113.527238 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -22.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -298.340153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.340153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.340153 (E_RNA) where: Base-Base interactions energy: -187.741 where: short stacking energy: -88.207 Base-Backbone interact. energy: -0.232 local terms energy: -110.367614 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -19.553 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: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -231.925259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.925259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.925259 (E_RNA) where: Base-Base interactions energy: -131.214 where: short stacking energy: -75.660 Base-Backbone interact. energy: -0.062 local terms energy: -100.649766 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -14.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -128.158095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.158095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.158095 (E_RNA) where: Base-Base interactions energy: -39.438 where: short stacking energy: -39.788 Base-Backbone interact. energy: -0.402 local terms energy: -88.317469 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -17.494 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: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -465.650539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.650539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.650539 (E_RNA) where: Base-Base interactions energy: -313.971 where: short stacking energy: -136.706 Base-Backbone interact. energy: -2.867 local terms energy: -148.812991 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -27.430 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: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -446.398723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.398723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.398723 (E_RNA) where: Base-Base interactions energy: -316.841 where: short stacking energy: -141.080 Base-Backbone interact. energy: -0.135 local terms energy: -129.422457 where: bonds (distance) C4'-P energy: -12.390 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -38.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -436.584961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.584961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.584961 (E_RNA) where: Base-Base interactions energy: -291.714 where: short stacking energy: -135.099 Base-Backbone interact. energy: 0.672 local terms energy: -145.542958 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -38.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -390.451145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.451145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.451145 (E_RNA) where: Base-Base interactions energy: -271.839 where: short stacking energy: -108.931 Base-Backbone interact. energy: 0.225 local terms energy: -118.836827 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -26.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -376.060765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.060765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.060765 (E_RNA) where: Base-Base interactions energy: -241.139 where: short stacking energy: -113.461 Base-Backbone interact. energy: 0.368 local terms energy: -135.289818 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -33.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -365.172859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.172859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.172859 (E_RNA) where: Base-Base interactions energy: -246.730 where: short stacking energy: -112.296 Base-Backbone interact. energy: -0.166 local terms energy: -118.276370 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -29.011 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: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -333.033894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.033894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.033894 (E_RNA) where: Base-Base interactions energy: -227.481 where: short stacking energy: -79.977 Base-Backbone interact. energy: -1.210 local terms energy: -104.343087 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -15.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -319.367766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.367766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.367766 (E_RNA) where: Base-Base interactions energy: -210.932 where: short stacking energy: -103.429 Base-Backbone interact. energy: -0.060 local terms energy: -108.375502 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -14.872 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: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -232.276639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.276639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.276639 (E_RNA) where: Base-Base interactions energy: -147.590 where: short stacking energy: -65.647 Base-Backbone interact. energy: 1.480 local terms energy: -86.166501 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -12.382 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: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -128.458389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.458389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.458389 (E_RNA) where: Base-Base interactions energy: -54.584 where: short stacking energy: -49.452 Base-Backbone interact. energy: -0.854 local terms energy: -73.021030 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -4.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -471.403302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.403302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.403302 (E_RNA) where: Base-Base interactions energy: -311.389 where: short stacking energy: -132.726 Base-Backbone interact. energy: -0.881 local terms energy: -159.133674 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -41.208 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: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -450.738228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.738228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.738228 (E_RNA) where: Base-Base interactions energy: -303.829 where: short stacking energy: -131.869 Base-Backbone interact. energy: -0.618 local terms energy: -146.291213 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -34.417 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: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -432.723259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.723259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.723259 (E_RNA) where: Base-Base interactions energy: -291.763 where: short stacking energy: -123.386 Base-Backbone interact. energy: -0.238 local terms energy: -140.723016 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -379.296147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.296147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.296147 (E_RNA) where: Base-Base interactions energy: -251.175 where: short stacking energy: -106.736 Base-Backbone interact. energy: -0.018 local terms energy: -128.103290 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -28.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -375.967713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.967713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.967713 (E_RNA) where: Base-Base interactions energy: -246.984 where: short stacking energy: -123.250 Base-Backbone interact. energy: -0.131 local terms energy: -128.852547 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -17.342 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: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -384.659546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.659546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.659546 (E_RNA) where: Base-Base interactions energy: -265.557 where: short stacking energy: -114.888 Base-Backbone interact. energy: 3.155 local terms energy: -122.258041 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -30.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -360.837661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.837661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.837661 (E_RNA) where: Base-Base interactions energy: -236.296 where: short stacking energy: -102.354 Base-Backbone interact. energy: -0.612 local terms energy: -123.930039 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -29.575 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: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -329.293065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.293065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.293065 (E_RNA) where: Base-Base interactions energy: -214.170 where: short stacking energy: -76.327 Base-Backbone interact. energy: -0.672 local terms energy: -114.451187 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -11.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -250.850605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.850605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.850605 (E_RNA) where: Base-Base interactions energy: -163.205 where: short stacking energy: -76.570 Base-Backbone interact. energy: -0.021 local terms energy: -87.623749 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -5.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -131.349650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.349650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.349650 (E_RNA) where: Base-Base interactions energy: -38.672 where: short stacking energy: -38.772 Base-Backbone interact. energy: -0.212 local terms energy: -92.465925 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -7.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -466.059653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.059653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.059653 (E_RNA) where: Base-Base interactions energy: -318.184 where: short stacking energy: -143.064 Base-Backbone interact. energy: -0.693 local terms energy: -147.183132 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -435.578487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.578487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.578487 (E_RNA) where: Base-Base interactions energy: -281.870 where: short stacking energy: -130.451 Base-Backbone interact. energy: -0.039 local terms energy: -153.669263 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -40.163 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: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -457.038602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.038602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.038602 (E_RNA) where: Base-Base interactions energy: -311.722 where: short stacking energy: -138.364 Base-Backbone interact. energy: 0.086 local terms energy: -145.402168 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -21.788 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: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -407.673995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.673995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.673995 (E_RNA) where: Base-Base interactions energy: -278.347 where: short stacking energy: -119.992 Base-Backbone interact. energy: -0.183 local terms energy: -129.143930 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -30.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -372.863128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.863128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.863128 (E_RNA) where: Base-Base interactions energy: -254.346 where: short stacking energy: -100.425 Base-Backbone interact. energy: 0.502 local terms energy: -119.019419 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -28.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -382.953814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.953814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.953814 (E_RNA) where: Base-Base interactions energy: -251.894 where: short stacking energy: -114.172 Base-Backbone interact. energy: 0.766 local terms energy: -131.825801 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -33.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -372.865977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.865977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.865977 (E_RNA) where: Base-Base interactions energy: -253.965 where: short stacking energy: -109.184 Base-Backbone interact. energy: -0.345 local terms energy: -118.555624 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -33.956 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: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -345.244596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.244596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.244596 (E_RNA) where: Base-Base interactions energy: -246.453 where: short stacking energy: -91.942 Base-Backbone interact. energy: -0.540 local terms energy: -98.251136 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -14.819 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: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -191.704233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.704233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.704233 (E_RNA) where: Base-Base interactions energy: -103.772 where: short stacking energy: -46.626 Base-Backbone interact. energy: -0.557 local terms energy: -87.375138 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: 5.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -125.189940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.189940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.189940 (E_RNA) where: Base-Base interactions energy: -39.938 where: short stacking energy: -39.938 Base-Backbone interact. energy: -0.040 local terms energy: -85.211770 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: 0.034 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: 242 Temperature: 0.900000 Total energy: -454.697774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.697774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.697774 (E_RNA) where: Base-Base interactions energy: -306.778 where: short stacking energy: -132.685 Base-Backbone interact. energy: -0.152 local terms energy: -147.767929 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -37.200 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: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -460.974346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.974346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.974346 (E_RNA) where: Base-Base interactions energy: -320.243 where: short stacking energy: -141.663 Base-Backbone interact. energy: -0.262 local terms energy: -140.469022 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -22.464 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: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -425.494963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.494963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.494963 (E_RNA) where: Base-Base interactions energy: -281.062 where: short stacking energy: -133.379 Base-Backbone interact. energy: -2.729 local terms energy: -141.704209 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -39.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -418.064740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.064740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.064740 (E_RNA) where: Base-Base interactions energy: -288.350 where: short stacking energy: -136.485 Base-Backbone interact. energy: -0.016 local terms energy: -129.698866 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -45.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -393.321597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.321597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.321597 (E_RNA) where: Base-Base interactions energy: -258.858 where: short stacking energy: -118.534 Base-Backbone interact. energy: -0.062 local terms energy: -134.402155 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -33.175 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: 8 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -377.031809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.031809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.031809 (E_RNA) where: Base-Base interactions energy: -258.592 where: short stacking energy: -110.479 Base-Backbone interact. energy: 0.115 local terms energy: -118.554892 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -26.123 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: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -362.888314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.888314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.888314 (E_RNA) where: Base-Base interactions energy: -263.389 where: short stacking energy: -110.220 Base-Backbone interact. energy: -1.285 local terms energy: -98.214570 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -6.072 tors. eta vs tors. theta energy: -20.510 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: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -342.859246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.859246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.859246 (E_RNA) where: Base-Base interactions energy: -230.849 where: short stacking energy: -102.438 Base-Backbone interact. energy: -0.644 local terms energy: -111.365595 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -25.764 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: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -140.317362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.317362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.317362 (E_RNA) where: Base-Base interactions energy: -52.886 where: short stacking energy: -41.372 Base-Backbone interact. energy: 0.840 local terms energy: -88.270840 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: 2.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -177.851013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.851013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.851013 (E_RNA) where: Base-Base interactions energy: -106.425 where: short stacking energy: -50.064 Base-Backbone interact. energy: 0.798 local terms energy: -72.224036 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: 3.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -445.947778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.947778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.947778 (E_RNA) where: Base-Base interactions energy: -308.272 where: short stacking energy: -145.886 Base-Backbone interact. energy: 0.676 local terms energy: -138.352483 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -437.372333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.372333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.372333 (E_RNA) where: Base-Base interactions energy: -301.372 where: short stacking energy: -136.163 Base-Backbone interact. energy: -0.177 local terms energy: -135.823275 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -21.379 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: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -439.288865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.288865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.288865 (E_RNA) where: Base-Base interactions energy: -295.177 where: short stacking energy: -121.439 Base-Backbone interact. energy: -0.499 local terms energy: -143.613294 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -22.786 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: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -428.169841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.169841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.169841 (E_RNA) where: Base-Base interactions energy: -286.477 where: short stacking energy: -133.528 Base-Backbone interact. energy: -0.040 local terms energy: -141.652887 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -44.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -375.467273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.467273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.467273 (E_RNA) where: Base-Base interactions energy: -256.630 where: short stacking energy: -114.528 Base-Backbone interact. energy: -0.999 local terms energy: -117.838973 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -30.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -362.130908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.130908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.130908 (E_RNA) where: Base-Base interactions energy: -240.557 where: short stacking energy: -98.370 Base-Backbone interact. energy: -0.817 local terms energy: -120.756915 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -27.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -366.068244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.068244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.068244 (E_RNA) where: Base-Base interactions energy: -245.186 where: short stacking energy: -99.923 Base-Backbone interact. energy: 0.225 local terms energy: -121.106590 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -22.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -309.886805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.886805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.886805 (E_RNA) where: Base-Base interactions energy: -202.396 where: short stacking energy: -93.995 Base-Backbone interact. energy: -0.265 local terms energy: -107.224866 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -9.785 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: 243 Temperature: 1.300000 Total energy: -135.403703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.403703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.403703 (E_RNA) where: Base-Base interactions energy: -67.817 where: short stacking energy: -52.601 Base-Backbone interact. energy: 0.228 local terms energy: -67.815194 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -11.763 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -4.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -152.356359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.356359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.356359 (E_RNA) where: Base-Base interactions energy: -74.789 where: short stacking energy: -37.285 Base-Backbone interact. energy: -0.800 local terms energy: -76.767968 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: 8.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -452.078430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.078430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.078430 (E_RNA) where: Base-Base interactions energy: -304.053 where: short stacking energy: -132.939 Base-Backbone interact. energy: -0.043 local terms energy: -147.982193 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -443.276186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.276186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.276186 (E_RNA) where: Base-Base interactions energy: -295.165 where: short stacking energy: -138.157 Base-Backbone interact. energy: -0.560 local terms energy: -147.550642 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -39.352 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: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -451.594855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.594855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.594855 (E_RNA) where: Base-Base interactions energy: -307.043 where: short stacking energy: -154.525 Base-Backbone interact. energy: -0.047 local terms energy: -144.505723 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -432.810826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.810826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.810826 (E_RNA) where: Base-Base interactions energy: -285.026 where: short stacking energy: -119.671 Base-Backbone interact. energy: 0.120 local terms energy: -147.905755 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -35.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -368.755367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.755367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.755367 (E_RNA) where: Base-Base interactions energy: -243.007 where: short stacking energy: -112.290 Base-Backbone interact. energy: -0.941 local terms energy: -124.807776 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -28.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -376.723174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.723174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.723174 (E_RNA) where: Base-Base interactions energy: -251.659 where: short stacking energy: -108.304 Base-Backbone interact. energy: -0.805 local terms energy: -124.259459 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -29.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -369.948918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.948918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.948918 (E_RNA) where: Base-Base interactions energy: -253.103 where: short stacking energy: -103.231 Base-Backbone interact. energy: 2.376 local terms energy: -119.221920 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -24.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -321.858312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.858312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.858312 (E_RNA) where: Base-Base interactions energy: -203.700 where: short stacking energy: -100.910 Base-Backbone interact. energy: -0.024 local terms energy: -118.134171 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -28.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -168.708380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.708380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.708380 (E_RNA) where: Base-Base interactions energy: -91.702 where: short stacking energy: -58.820 Base-Backbone interact. energy: 1.232 local terms energy: -78.238470 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -2.653 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: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -127.304415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.304415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.304415 (E_RNA) where: Base-Base interactions energy: -41.783 where: short stacking energy: -41.783 Base-Backbone interact. energy: 0.085 local terms energy: -85.606453 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -1.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -452.806564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.806564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.806564 (E_RNA) where: Base-Base interactions energy: -300.613 where: short stacking energy: -137.304 Base-Backbone interact. energy: -0.087 local terms energy: -152.106513 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -35.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -454.044077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.044077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.044077 (E_RNA) where: Base-Base interactions energy: -308.575 where: short stacking energy: -138.872 Base-Backbone interact. energy: 0.652 local terms energy: -146.121435 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -20.391 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: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -437.079982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.079982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.079982 (E_RNA) where: Base-Base interactions energy: -293.307 where: short stacking energy: -125.824 Base-Backbone interact. energy: -0.175 local terms energy: -143.598050 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -40.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -430.283842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.283842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.283842 (E_RNA) where: Base-Base interactions energy: -286.992 where: short stacking energy: -120.881 Base-Backbone interact. energy: -0.193 local terms energy: -143.098910 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -395.557933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.557933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.557933 (E_RNA) where: Base-Base interactions energy: -274.262 where: short stacking energy: -120.179 Base-Backbone interact. energy: -0.552 local terms energy: -120.743703 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -19.887 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: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -373.722551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.722551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.722551 (E_RNA) where: Base-Base interactions energy: -253.294 where: short stacking energy: -106.236 Base-Backbone interact. energy: -0.625 local terms energy: -119.803927 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -30.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -341.448433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.448433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.448433 (E_RNA) where: Base-Base interactions energy: -227.180 where: short stacking energy: -101.336 Base-Backbone interact. energy: -0.402 local terms energy: -113.866670 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -18.877 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: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -334.994146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.994146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.994146 (E_RNA) where: Base-Base interactions energy: -223.483 where: short stacking energy: -109.492 Base-Backbone interact. energy: 0.164 local terms energy: -111.675918 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -27.242 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: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -165.544606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.544606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.544606 (E_RNA) where: Base-Base interactions energy: -92.253 where: short stacking energy: -45.051 Base-Backbone interact. energy: 0.155 local terms energy: -73.446246 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -7.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -139.810104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.810104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.810104 (E_RNA) where: Base-Base interactions energy: -54.073 where: short stacking energy: -50.321 Base-Backbone interact. energy: -0.477 local terms energy: -85.260975 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -7.039 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: 246 Temperature: 0.900000 Total energy: -452.286034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.286034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.286034 (E_RNA) where: Base-Base interactions energy: -297.470 where: short stacking energy: -132.783 Base-Backbone interact. energy: -0.224 local terms energy: -154.591296 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -39.520 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: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -451.840136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.840136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.840136 (E_RNA) where: Base-Base interactions energy: -308.710 where: short stacking energy: -137.855 Base-Backbone interact. energy: -0.668 local terms energy: -142.462171 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -37.916 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: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -428.605342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.605342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.605342 (E_RNA) where: Base-Base interactions energy: -302.335 where: short stacking energy: -121.111 Base-Backbone interact. energy: -0.862 local terms energy: -125.408480 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -22.221 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: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -420.846705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.846705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.846705 (E_RNA) where: Base-Base interactions energy: -281.384 where: short stacking energy: -128.473 Base-Backbone interact. energy: -0.006 local terms energy: -139.456896 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -36.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -393.265833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.265833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.265833 (E_RNA) where: Base-Base interactions energy: -266.754 where: short stacking energy: -115.017 Base-Backbone interact. energy: -0.865 local terms energy: -125.647139 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -31.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -376.623298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.623298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.623298 (E_RNA) where: Base-Base interactions energy: -245.291 where: short stacking energy: -111.423 Base-Backbone interact. energy: -0.034 local terms energy: -131.298106 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -27.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -362.844298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.844298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.844298 (E_RNA) where: Base-Base interactions energy: -246.257 where: short stacking energy: -101.067 Base-Backbone interact. energy: -0.441 local terms energy: -116.145850 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -20.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -351.079623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.079623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.079623 (E_RNA) where: Base-Base interactions energy: -236.602 where: short stacking energy: -103.723 Base-Backbone interact. energy: -0.164 local terms energy: -114.313905 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -12.698 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: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -135.565895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.565895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.565895 (E_RNA) where: Base-Base interactions energy: -53.863 where: short stacking energy: -52.906 Base-Backbone interact. energy: 1.499 local terms energy: -83.201347 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -5.861 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: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -152.356903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.356903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.356903 (E_RNA) where: Base-Base interactions energy: -83.183 where: short stacking energy: -29.292 Base-Backbone interact. energy: -0.503 local terms energy: -68.671560 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: 5.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -454.442454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.442454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.442454 (E_RNA) where: Base-Base interactions energy: -307.149 where: short stacking energy: -148.247 Base-Backbone interact. energy: 0.077 local terms energy: -147.371117 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -439.885667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.885667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.885667 (E_RNA) where: Base-Base interactions energy: -296.794 where: short stacking energy: -131.140 Base-Backbone interact. energy: 0.416 local terms energy: -143.507730 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -446.126224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.126224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.126224 (E_RNA) where: Base-Base interactions energy: -306.766 where: short stacking energy: -137.444 Base-Backbone interact. energy: -0.709 local terms energy: -138.652136 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -38.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -413.973213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.973213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.973213 (E_RNA) where: Base-Base interactions energy: -279.916 where: short stacking energy: -118.566 Base-Backbone interact. energy: -0.247 local terms energy: -133.809675 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -28.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -395.269607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.269607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.269607 (E_RNA) where: Base-Base interactions energy: -269.990 where: short stacking energy: -118.368 Base-Backbone interact. energy: -0.368 local terms energy: -124.911531 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -31.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -351.932345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.932345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.932345 (E_RNA) where: Base-Base interactions energy: -237.750 where: short stacking energy: -94.231 Base-Backbone interact. energy: 0.285 local terms energy: -114.467603 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -20.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -366.067708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.067708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.067708 (E_RNA) where: Base-Base interactions energy: -257.020 where: short stacking energy: -111.153 Base-Backbone interact. energy: -0.112 local terms energy: -108.936552 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -6.494 tors. eta vs tors. theta energy: -32.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -372.937598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.937598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.937598 (E_RNA) where: Base-Base interactions energy: -247.673 where: short stacking energy: -113.143 Base-Backbone interact. energy: -0.482 local terms energy: -124.782712 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -31.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -143.116543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.116543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.116543 (E_RNA) where: Base-Base interactions energy: -69.124 where: short stacking energy: -47.427 Base-Backbone interact. energy: -0.301 local terms energy: -73.691298 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -3.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -156.174126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.174126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.174126 (E_RNA) where: Base-Base interactions energy: -75.921 where: short stacking energy: -35.713 Base-Backbone interact. energy: 1.313 local terms energy: -81.565818 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -2.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -446.069167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.069167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.069167 (E_RNA) where: Base-Base interactions energy: -305.524 where: short stacking energy: -136.998 Base-Backbone interact. energy: -0.225 local terms energy: -140.319689 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -36.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -441.340734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.340734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.340734 (E_RNA) where: Base-Base interactions energy: -298.339 where: short stacking energy: -130.325 Base-Backbone interact. energy: -0.566 local terms energy: -142.435638 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -36.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -443.881671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.881671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.881671 (E_RNA) where: Base-Base interactions energy: -302.848 where: short stacking energy: -127.595 Base-Backbone interact. energy: -0.316 local terms energy: -140.717815 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -34.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -413.937156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.937156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.937156 (E_RNA) where: Base-Base interactions energy: -268.354 where: short stacking energy: -114.927 Base-Backbone interact. energy: -0.890 local terms energy: -144.693266 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -31.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -398.881584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.881584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.881584 (E_RNA) where: Base-Base interactions energy: -268.328 where: short stacking energy: -120.880 Base-Backbone interact. energy: -0.203 local terms energy: -130.350107 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -16.519 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: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -371.832126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.832126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.832126 (E_RNA) where: Base-Base interactions energy: -250.416 where: short stacking energy: -102.454 Base-Backbone interact. energy: -0.781 local terms energy: -120.635408 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -29.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -364.491558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.491558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.491558 (E_RNA) where: Base-Base interactions energy: -244.617 where: short stacking energy: -99.501 Base-Backbone interact. energy: -0.027 local terms energy: -119.847961 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -29.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -297.814215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.814215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.814215 (E_RNA) where: Base-Base interactions energy: -187.144 where: short stacking energy: -92.100 Base-Backbone interact. energy: -0.378 local terms energy: -110.291795 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -20.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -177.777900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.777900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.777900 (E_RNA) where: Base-Base interactions energy: -85.185 where: short stacking energy: -50.813 Base-Backbone interact. energy: 0.233 local terms energy: -92.825693 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -8.146 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: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -128.878043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.878043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.878043 (E_RNA) where: Base-Base interactions energy: -39.283 where: short stacking energy: -39.465 Base-Backbone interact. energy: -0.372 local terms energy: -89.222937 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -15.521 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: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -456.519508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.519508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.519508 (E_RNA) where: Base-Base interactions energy: -310.848 where: short stacking energy: -147.003 Base-Backbone interact. energy: -0.105 local terms energy: -145.566203 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -43.145 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: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -452.388945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.388945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.388945 (E_RNA) where: Base-Base interactions energy: -317.076 where: short stacking energy: -132.881 Base-Backbone interact. energy: -0.726 local terms energy: -134.586418 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -33.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -443.494715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.494715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.494715 (E_RNA) where: Base-Base interactions energy: -302.308 where: short stacking energy: -125.199 Base-Backbone interact. energy: -0.678 local terms energy: -140.509148 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -41.084 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: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -411.921788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.921788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.921788 (E_RNA) where: Base-Base interactions energy: -284.017 where: short stacking energy: -130.841 Base-Backbone interact. energy: -0.270 local terms energy: -127.634492 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -30.841 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: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -363.549563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.549563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.549563 (E_RNA) where: Base-Base interactions energy: -257.579 where: short stacking energy: -100.407 Base-Backbone interact. energy: -0.593 local terms energy: -105.377806 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -18.464 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: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -336.327315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.327315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.327315 (E_RNA) where: Base-Base interactions energy: -216.609 where: short stacking energy: -104.679 Base-Backbone interact. energy: 0.856 local terms energy: -120.573667 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -27.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -349.246775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.246775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.246775 (E_RNA) where: Base-Base interactions energy: -234.880 where: short stacking energy: -99.119 Base-Backbone interact. energy: 0.539 local terms energy: -114.905469 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -32.602 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: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -285.414631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.414631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.414631 (E_RNA) where: Base-Base interactions energy: -170.963 where: short stacking energy: -82.269 Base-Backbone interact. energy: -0.046 local terms energy: -114.405763 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -17.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -130.867387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.867387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.867387 (E_RNA) where: Base-Base interactions energy: -62.549 where: short stacking energy: -61.259 Base-Backbone interact. energy: -0.565 local terms energy: -67.753702 where: bonds (distance) C4'-P energy: -12.311 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -2.934 tors. eta vs tors. theta energy: -8.613 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: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -139.046460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.046460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.046460 (E_RNA) where: Base-Base interactions energy: -51.378 where: short stacking energy: -51.385 Base-Backbone interact. energy: 0.565 local terms energy: -88.234017 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -4.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -449.251384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.251384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.251384 (E_RNA) where: Base-Base interactions energy: -293.640 where: short stacking energy: -133.055 Base-Backbone interact. energy: -0.438 local terms energy: -155.173116 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -22.277 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: 2, replica: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -459.077701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.077701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.077701 (E_RNA) where: Base-Base interactions energy: -314.474 where: short stacking energy: -139.709 Base-Backbone interact. energy: -0.612 local terms energy: -143.992021 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -18.703 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: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -441.912749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.912749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.912749 (E_RNA) where: Base-Base interactions energy: -299.061 where: short stacking energy: -132.939 Base-Backbone interact. energy: -0.133 local terms energy: -142.718827 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -40.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -418.692267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.692267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.692267 (E_RNA) where: Base-Base interactions energy: -283.605 where: short stacking energy: -124.438 Base-Backbone interact. energy: -0.702 local terms energy: -134.384435 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -28.764 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: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -368.913077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.913077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.913077 (E_RNA) where: Base-Base interactions energy: -246.166 where: short stacking energy: -107.747 Base-Backbone interact. energy: -0.601 local terms energy: -122.146126 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -24.257 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: 6, replica: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -319.341939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.341939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.341939 (E_RNA) where: Base-Base interactions energy: -204.642 where: short stacking energy: -103.584 Base-Backbone interact. energy: -0.560 local terms energy: -114.139110 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -23.907 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: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -348.193994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.193994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.193994 (E_RNA) where: Base-Base interactions energy: -231.229 where: short stacking energy: -106.885 Base-Backbone interact. energy: -0.609 local terms energy: -116.356050 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -32.279 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: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -280.584300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.584300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.584300 (E_RNA) where: Base-Base interactions energy: -181.299 where: short stacking energy: -85.784 Base-Backbone interact. energy: -1.658 local terms energy: -97.627077 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -13.637 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -19.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -148.606375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.606375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.606375 (E_RNA) where: Base-Base interactions energy: -66.042 where: short stacking energy: -53.713 Base-Backbone interact. energy: 0.410 local terms energy: -82.974065 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -9.251 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: 250 Temperature: 1.350000 Total energy: -125.956719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.956719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.956719 (E_RNA) where: Base-Base interactions energy: -50.420 where: short stacking energy: -45.329 Base-Backbone interact. energy: -0.484 local terms energy: -75.053294 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -13.429 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -4.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -458.290418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.290418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.290418 (E_RNA) where: Base-Base interactions energy: -306.618 where: short stacking energy: -146.239 Base-Backbone interact. energy: -0.251 local terms energy: -151.421674 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -22.491 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: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -447.901069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.901069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.901069 (E_RNA) where: Base-Base interactions energy: -304.669 where: short stacking energy: -128.474 Base-Backbone interact. energy: -1.319 local terms energy: -141.913428 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -40.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -447.206497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.206497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.206497 (E_RNA) where: Base-Base interactions energy: -315.717 where: short stacking energy: -149.199 Base-Backbone interact. energy: -0.413 local terms energy: -131.076549 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -37.250 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: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -412.808836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.808836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.808836 (E_RNA) where: Base-Base interactions energy: -273.566 where: short stacking energy: -120.703 Base-Backbone interact. energy: -0.108 local terms energy: -139.134446 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -34.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -374.926832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.926832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.926832 (E_RNA) where: Base-Base interactions energy: -243.058 where: short stacking energy: -109.099 Base-Backbone interact. energy: -0.913 local terms energy: -130.955441 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -26.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -350.373909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.373909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.373909 (E_RNA) where: Base-Base interactions energy: -227.816 where: short stacking energy: -101.228 Base-Backbone interact. energy: -0.198 local terms energy: -122.360408 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -26.465 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: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -306.694208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.694208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.694208 (E_RNA) where: Base-Base interactions energy: -199.797 where: short stacking energy: -85.603 Base-Backbone interact. energy: -0.008 local terms energy: -106.888803 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -24.479 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: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -269.845272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.845272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.845272 (E_RNA) where: Base-Base interactions energy: -161.399 where: short stacking energy: -86.899 Base-Backbone interact. energy: -0.314 local terms energy: -108.132557 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -18.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -154.553736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.553736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.553736 (E_RNA) where: Base-Base interactions energy: -63.753 where: short stacking energy: -63.753 Base-Backbone interact. energy: -1.066 local terms energy: -89.735600 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -7.598 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: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -122.987653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.987653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.987653 (E_RNA) where: Base-Base interactions energy: -38.332 where: short stacking energy: -38.332 Base-Backbone interact. energy: -0.489 local terms energy: -84.167013 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -10.722 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: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -473.152456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.152456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.152456 (E_RNA) where: Base-Base interactions energy: -320.069 where: short stacking energy: -140.992 Base-Backbone interact. energy: -0.825 local terms energy: -152.258361 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -36.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -444.194903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.194903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.194903 (E_RNA) where: Base-Base interactions energy: -297.280 where: short stacking energy: -133.704 Base-Backbone interact. energy: -0.284 local terms energy: -146.631251 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -44.036 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: 3, replica: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -422.350903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.350903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.350903 (E_RNA) where: Base-Base interactions energy: -295.745 where: short stacking energy: -131.112 Base-Backbone interact. energy: 0.190 local terms energy: -126.795653 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -18.335 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: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -406.284052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.284052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.284052 (E_RNA) where: Base-Base interactions energy: -281.151 where: short stacking energy: -125.103 Base-Backbone interact. energy: -0.724 local terms energy: -124.408566 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -29.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -370.642023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.642023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.642023 (E_RNA) where: Base-Base interactions energy: -240.732 where: short stacking energy: -111.801 Base-Backbone interact. energy: 2.813 local terms energy: -132.722980 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -32.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -351.826199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.826199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.826199 (E_RNA) where: Base-Base interactions energy: -235.489 where: short stacking energy: -96.367 Base-Backbone interact. energy: -0.489 local terms energy: -115.848558 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -22.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -325.868188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.868188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.868188 (E_RNA) where: Base-Base interactions energy: -209.050 where: short stacking energy: -104.820 Base-Backbone interact. energy: -0.350 local terms energy: -116.467754 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -27.468 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: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -279.765186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.765186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.765186 (E_RNA) where: Base-Base interactions energy: -175.338 where: short stacking energy: -83.352 Base-Backbone interact. energy: -0.904 local terms energy: -103.523794 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -19.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -146.008355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.008355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.008355 (E_RNA) where: Base-Base interactions energy: -43.654 where: short stacking energy: -45.154 Base-Backbone interact. energy: -0.382 local terms energy: -101.972874 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -3.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -139.484886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.484886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.484886 (E_RNA) where: Base-Base interactions energy: -59.001 where: short stacking energy: -51.729 Base-Backbone interact. energy: -0.328 local terms energy: -80.155474 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: -5.461 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: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -461.891179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.891179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.891179 (E_RNA) where: Base-Base interactions energy: -309.131 where: short stacking energy: -125.427 Base-Backbone interact. energy: 0.003 local terms energy: -152.762918 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -40.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -445.829637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.829637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.829637 (E_RNA) where: Base-Base interactions energy: -309.782 where: short stacking energy: -134.699 Base-Backbone interact. energy: -0.678 local terms energy: -135.369565 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -30.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -455.632256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.632256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.632256 (E_RNA) where: Base-Base interactions energy: -298.286 where: short stacking energy: -139.386 Base-Backbone interact. energy: -0.065 local terms energy: -157.280904 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -402.641099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.641099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.641099 (E_RNA) where: Base-Base interactions energy: -273.797 where: short stacking energy: -118.203 Base-Backbone interact. energy: -0.281 local terms energy: -128.562860 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -27.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -391.771187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.771187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.771187 (E_RNA) where: Base-Base interactions energy: -261.671 where: short stacking energy: -118.220 Base-Backbone interact. energy: 0.135 local terms energy: -130.234908 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -34.142 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: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -344.822498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.822498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.822498 (E_RNA) where: Base-Base interactions energy: -236.881 where: short stacking energy: -98.398 Base-Backbone interact. energy: -0.312 local terms energy: -107.629678 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -21.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -324.359014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.359014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.359014 (E_RNA) where: Base-Base interactions energy: -219.095 where: short stacking energy: -89.093 Base-Backbone interact. energy: -0.221 local terms energy: -105.043131 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -18.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -278.206904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.206904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.206904 (E_RNA) where: Base-Base interactions energy: -172.216 where: short stacking energy: -83.025 Base-Backbone interact. energy: -0.429 local terms energy: -105.562216 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -19.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -164.868577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.868577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.868577 (E_RNA) where: Base-Base interactions energy: -84.930 where: short stacking energy: -39.718 Base-Backbone interact. energy: -0.692 local terms energy: -79.246103 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -6.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -121.747432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.747432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.747432 (E_RNA) where: Base-Base interactions energy: -35.345 where: short stacking energy: -35.190 Base-Backbone interact. energy: -0.109 local terms energy: -86.293863 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -3.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -448.430595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.430595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.430595 (E_RNA) where: Base-Base interactions energy: -311.302 where: short stacking energy: -142.175 Base-Backbone interact. energy: -1.197 local terms energy: -135.931988 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -19.478 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: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -464.436810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.436810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.436810 (E_RNA) where: Base-Base interactions energy: -324.255 where: short stacking energy: -150.086 Base-Backbone interact. energy: 0.336 local terms energy: -140.517632 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -445.978858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.978858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.978858 (E_RNA) where: Base-Base interactions energy: -309.263 where: short stacking energy: -137.595 Base-Backbone interact. energy: -0.937 local terms energy: -135.778786 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -41.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -405.216719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.216719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.216719 (E_RNA) where: Base-Base interactions energy: -268.359 where: short stacking energy: -127.033 Base-Backbone interact. energy: -0.228 local terms energy: -136.629628 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -36.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -401.803623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.803623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.803623 (E_RNA) where: Base-Base interactions energy: -277.347 where: short stacking energy: -113.369 Base-Backbone interact. energy: -0.783 local terms energy: -123.674041 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -22.589 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: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -355.206487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.206487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.206487 (E_RNA) where: Base-Base interactions energy: -224.834 where: short stacking energy: -113.873 Base-Backbone interact. energy: -0.374 local terms energy: -129.998450 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -30.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -365.184250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.184250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.184250 (E_RNA) where: Base-Base interactions energy: -247.481 where: short stacking energy: -105.623 Base-Backbone interact. energy: -0.440 local terms energy: -117.263801 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -27.795 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: 8, replica: 6 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -267.727129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.727129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.727129 (E_RNA) where: Base-Base interactions energy: -158.311 where: short stacking energy: -69.651 Base-Backbone interact. energy: -0.387 local terms energy: -109.029156 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -14.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -194.625089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.625089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.625089 (E_RNA) where: Base-Base interactions energy: -102.018 where: short stacking energy: -60.231 Base-Backbone interact. energy: -0.226 local terms energy: -92.380939 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -13.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -130.059318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.059318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.059318 (E_RNA) where: Base-Base interactions energy: -50.215 where: short stacking energy: -38.560 Base-Backbone interact. energy: -0.314 local terms energy: -79.530745 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -6.760 tors. eta vs tors. theta energy: -2.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -470.163698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.163698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.163698 (E_RNA) where: Base-Base interactions energy: -324.659 where: short stacking energy: -152.044 Base-Backbone interact. energy: -0.342 local terms energy: -145.162257 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -37.195 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: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -454.837881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.837881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.837881 (E_RNA) where: Base-Base interactions energy: -303.745 where: short stacking energy: -141.513 Base-Backbone interact. energy: 0.091 local terms energy: -151.184145 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -20.744 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: 3, replica: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -447.591292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.591292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.591292 (E_RNA) where: Base-Base interactions energy: -304.714 where: short stacking energy: -121.733 Base-Backbone interact. energy: 0.892 local terms energy: -143.769813 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -37.264 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: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -405.048634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.048634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.048634 (E_RNA) where: Base-Base interactions energy: -273.299 where: short stacking energy: -114.240 Base-Backbone interact. energy: -0.151 local terms energy: -131.598144 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -33.358 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: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -379.525656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.525656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.525656 (E_RNA) where: Base-Base interactions energy: -252.848 where: short stacking energy: -103.281 Base-Backbone interact. energy: 1.780 local terms energy: -128.457383 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -29.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -371.932977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.932977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.932977 (E_RNA) where: Base-Base interactions energy: -257.593 where: short stacking energy: -118.191 Base-Backbone interact. energy: 0.059 local terms energy: -114.398400 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -23.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -334.592063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.592063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.592063 (E_RNA) where: Base-Base interactions energy: -214.905 where: short stacking energy: -103.009 Base-Backbone interact. energy: 0.524 local terms energy: -120.210871 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -32.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -291.333896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.333896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.333896 (E_RNA) where: Base-Base interactions energy: -177.208 where: short stacking energy: -89.775 Base-Backbone interact. energy: -0.488 local terms energy: -113.637670 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -19.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -207.083875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.083875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.083875 (E_RNA) where: Base-Base interactions energy: -111.862 where: short stacking energy: -65.315 Base-Backbone interact. energy: 0.373 local terms energy: -95.594826 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -5.108 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: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -135.796599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.796599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.796599 (E_RNA) where: Base-Base interactions energy: -58.222 where: short stacking energy: -45.705 Base-Backbone interact. energy: 2.787 local terms energy: -80.362333 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -13.544 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: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -468.210421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.210421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.210421 (E_RNA) where: Base-Base interactions energy: -324.648 where: short stacking energy: -146.723 Base-Backbone interact. energy: -0.300 local terms energy: -143.262085 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -20.807 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: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -457.955050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.955050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.955050 (E_RNA) where: Base-Base interactions energy: -311.896 where: short stacking energy: -142.517 Base-Backbone interact. energy: 0.031 local terms energy: -146.090406 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -38.987 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: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -441.138793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.138793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.138793 (E_RNA) where: Base-Base interactions energy: -291.202 where: short stacking energy: -136.844 Base-Backbone interact. energy: -0.731 local terms energy: -149.204952 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -40.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -404.085480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.085480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.085480 (E_RNA) where: Base-Base interactions energy: -275.449 where: short stacking energy: -122.672 Base-Backbone interact. energy: 1.098 local terms energy: -129.735128 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -28.765 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: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -397.082804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.082804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.082804 (E_RNA) where: Base-Base interactions energy: -273.886 where: short stacking energy: -108.255 Base-Backbone interact. energy: 1.664 local terms energy: -124.861624 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -27.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -372.575763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.575763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.575763 (E_RNA) where: Base-Base interactions energy: -253.639 where: short stacking energy: -123.078 Base-Backbone interact. energy: -0.628 local terms energy: -118.308568 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -29.455 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: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -333.330161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.330161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.330161 (E_RNA) where: Base-Base interactions energy: -207.883 where: short stacking energy: -88.212 Base-Backbone interact. energy: -0.995 local terms energy: -124.451481 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -32.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -249.498719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.498719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.498719 (E_RNA) where: Base-Base interactions energy: -151.561 where: short stacking energy: -84.849 Base-Backbone interact. energy: 0.051 local terms energy: -97.988952 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -14.782 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: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -200.958728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.958728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.958728 (E_RNA) where: Base-Base interactions energy: -112.572 where: short stacking energy: -62.750 Base-Backbone interact. energy: -0.441 local terms energy: -87.945882 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -3.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -132.558094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.558094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.558094 (E_RNA) where: Base-Base interactions energy: -58.402 where: short stacking energy: -50.355 Base-Backbone interact. energy: 1.082 local terms energy: -75.238175 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -6.914 tors. eta vs tors. theta energy: 0.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -472.000521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.000521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.000521 (E_RNA) where: Base-Base interactions energy: -327.900 where: short stacking energy: -151.043 Base-Backbone interact. energy: -0.033 local terms energy: -144.067448 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -18.567 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: 2, replica: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -450.335341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.335341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.335341 (E_RNA) where: Base-Base interactions energy: -307.142 where: short stacking energy: -145.861 Base-Backbone interact. energy: -0.333 local terms energy: -142.860024 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -42.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -438.184231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.184231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.184231 (E_RNA) where: Base-Base interactions energy: -297.839 where: short stacking energy: -133.038 Base-Backbone interact. energy: -0.447 local terms energy: -139.898337 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -36.631 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: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -414.029302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.029302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.029302 (E_RNA) where: Base-Base interactions energy: -274.461 where: short stacking energy: -138.777 Base-Backbone interact. energy: 0.368 local terms energy: -139.936819 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -35.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -373.606469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.606469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.606469 (E_RNA) where: Base-Base interactions energy: -252.344 where: short stacking energy: -113.020 Base-Backbone interact. energy: -0.496 local terms energy: -120.765873 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -28.857 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: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -373.298660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.298660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.298660 (E_RNA) where: Base-Base interactions energy: -252.183 where: short stacking energy: -113.741 Base-Backbone interact. energy: -0.709 local terms energy: -120.405896 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -30.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -326.135808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.135808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.135808 (E_RNA) where: Base-Base interactions energy: -216.014 where: short stacking energy: -94.603 Base-Backbone interact. energy: -0.292 local terms energy: -109.829361 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -31.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -251.577501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.577501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.577501 (E_RNA) where: Base-Base interactions energy: -142.369 where: short stacking energy: -86.020 Base-Backbone interact. energy: -0.194 local terms energy: -109.014530 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -15.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -197.478422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.478422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.478422 (E_RNA) where: Base-Base interactions energy: -107.934 where: short stacking energy: -64.017 Base-Backbone interact. energy: 0.951 local terms energy: -90.496101 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: 0.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -120.734967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.734967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.734967 (E_RNA) where: Base-Base interactions energy: -40.590 where: short stacking energy: -35.359 Base-Backbone interact. energy: -0.220 local terms energy: -79.925394 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -1.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -480.286194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.286194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.286194 (E_RNA) where: Base-Base interactions energy: -327.352 where: short stacking energy: -150.390 Base-Backbone interact. energy: -1.011 local terms energy: -151.923535 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -44.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -448.514906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.514906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.514906 (E_RNA) where: Base-Base interactions energy: -307.789 where: short stacking energy: -137.715 Base-Backbone interact. energy: -0.052 local terms energy: -140.674254 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -15.659 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: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -430.921880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.921880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.921880 (E_RNA) where: Base-Base interactions energy: -291.218 where: short stacking energy: -136.061 Base-Backbone interact. energy: -2.338 local terms energy: -137.365660 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -39.958 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: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -432.348856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.348856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.348856 (E_RNA) where: Base-Base interactions energy: -292.535 where: short stacking energy: -129.516 Base-Backbone interact. energy: -0.165 local terms energy: -139.648270 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -32.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -391.137732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.137732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.137732 (E_RNA) where: Base-Base interactions energy: -260.789 where: short stacking energy: -118.961 Base-Backbone interact. energy: -0.128 local terms energy: -130.220140 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -38.568 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: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -371.474655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.474655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.474655 (E_RNA) where: Base-Base interactions energy: -246.792 where: short stacking energy: -97.594 Base-Backbone interact. energy: 2.344 local terms energy: -127.027239 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -28.830 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: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -320.761457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.761457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.761457 (E_RNA) where: Base-Base interactions energy: -203.075 where: short stacking energy: -88.816 Base-Backbone interact. energy: -0.117 local terms energy: -117.570194 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -22.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -262.543544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.543544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.543544 (E_RNA) where: Base-Base interactions energy: -151.233 where: short stacking energy: -90.190 Base-Backbone interact. energy: -0.669 local terms energy: -110.641985 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -20.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -186.338356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.338356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.338356 (E_RNA) where: Base-Base interactions energy: -96.477 where: short stacking energy: -47.705 Base-Backbone interact. energy: 0.325 local terms energy: -90.185431 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -2.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -130.479651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.479651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.479651 (E_RNA) where: Base-Base interactions energy: -44.731 where: short stacking energy: -43.008 Base-Backbone interact. energy: -0.209 local terms energy: -85.539352 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -6.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -472.463332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.463332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.463332 (E_RNA) where: Base-Base interactions energy: -326.003 where: short stacking energy: -143.819 Base-Backbone interact. energy: 0.344 local terms energy: -146.804125 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -452.119717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.119717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.119717 (E_RNA) where: Base-Base interactions energy: -312.081 where: short stacking energy: -139.387 Base-Backbone interact. energy: -0.584 local terms energy: -139.454912 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -38.108 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: 259 Temperature: 1.000000 Total energy: -444.094257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.094257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.094257 (E_RNA) where: Base-Base interactions energy: -303.525 where: short stacking energy: -145.787 Base-Backbone interact. energy: 0.016 local terms energy: -140.584377 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -449.599576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.599576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.599576 (E_RNA) where: Base-Base interactions energy: -309.610 where: short stacking energy: -137.740 Base-Backbone interact. energy: -1.357 local terms energy: -138.631721 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -21.249 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: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -399.849026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.849026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.849026 (E_RNA) where: Base-Base interactions energy: -262.936 where: short stacking energy: -114.412 Base-Backbone interact. energy: -0.952 local terms energy: -135.961230 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -20.171 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: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -364.973038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.973038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.973038 (E_RNA) where: Base-Base interactions energy: -252.370 where: short stacking energy: -106.720 Base-Backbone interact. energy: -0.337 local terms energy: -112.266596 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -20.877 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: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -278.836558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.836558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.836558 (E_RNA) where: Base-Base interactions energy: -163.828 where: short stacking energy: -78.637 Base-Backbone interact. energy: 2.361 local terms energy: -117.369471 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -21.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -154.879353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.879353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.879353 (E_RNA) where: Base-Base interactions energy: -55.002 where: short stacking energy: -54.534 Base-Backbone interact. energy: -0.439 local terms energy: -99.438536 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -7.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -233.000805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.000805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.000805 (E_RNA) where: Base-Base interactions energy: -144.288 where: short stacking energy: -72.758 Base-Backbone interact. energy: -1.355 local terms energy: -87.357427 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -9.209 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: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -136.126748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.126748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.126748 (E_RNA) where: Base-Base interactions energy: -57.611 where: short stacking energy: -43.553 Base-Backbone interact. energy: -0.754 local terms energy: -77.761650 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -2.986 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: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -466.581147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.581147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.581147 (E_RNA) where: Base-Base interactions energy: -316.312 where: short stacking energy: -141.451 Base-Backbone interact. energy: -0.837 local terms energy: -149.432242 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -39.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -463.655777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.655777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.655777 (E_RNA) where: Base-Base interactions energy: -331.300 where: short stacking energy: -143.531 Base-Backbone interact. energy: 0.978 local terms energy: -133.334202 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -455.708554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.708554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.708554 (E_RNA) where: Base-Base interactions energy: -308.633 where: short stacking energy: -139.309 Base-Backbone interact. energy: -0.620 local terms energy: -146.455125 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -38.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -430.253180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.253180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.253180 (E_RNA) where: Base-Base interactions energy: -289.857 where: short stacking energy: -138.912 Base-Backbone interact. energy: -0.836 local terms energy: -139.559772 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -42.639 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: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -390.158007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.158007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.158007 (E_RNA) where: Base-Base interactions energy: -254.557 where: short stacking energy: -107.608 Base-Backbone interact. energy: -0.207 local terms energy: -135.393559 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -31.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -381.359703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.359703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.359703 (E_RNA) where: Base-Base interactions energy: -256.653 where: short stacking energy: -119.238 Base-Backbone interact. energy: -0.194 local terms energy: -124.513531 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -33.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -268.138193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.138193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.138193 (E_RNA) where: Base-Base interactions energy: -158.330 where: short stacking energy: -76.216 Base-Backbone interact. energy: 0.346 local terms energy: -110.153868 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -18.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -152.130589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.130589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.130589 (E_RNA) where: Base-Base interactions energy: -51.814 where: short stacking energy: -41.630 Base-Backbone interact. energy: -0.276 local terms energy: -100.040558 where: bonds (distance) C4'-P energy: -31.623 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -0.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -215.593765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.593765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.593765 (E_RNA) where: Base-Base interactions energy: -125.453 where: short stacking energy: -71.262 Base-Backbone interact. energy: -1.291 local terms energy: -88.849899 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -10.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -125.929616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.929616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.929616 (E_RNA) where: Base-Base interactions energy: -48.433 where: short stacking energy: -32.147 Base-Backbone interact. energy: -1.721 local terms energy: -75.776062 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: 2.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -459.399821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.399821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.399821 (E_RNA) where: Base-Base interactions energy: -316.756 where: short stacking energy: -144.624 Base-Backbone interact. energy: -0.611 local terms energy: -142.033263 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -36.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -467.218180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.218180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.218180 (E_RNA) where: Base-Base interactions energy: -317.618 where: short stacking energy: -139.050 Base-Backbone interact. energy: -0.115 local terms energy: -149.485266 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -38.651 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: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -442.596920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.596920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.596920 (E_RNA) where: Base-Base interactions energy: -299.281 where: short stacking energy: -132.228 Base-Backbone interact. energy: -0.086 local terms energy: -143.229905 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -39.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -406.680454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.680454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.680454 (E_RNA) where: Base-Base interactions energy: -277.420 where: short stacking energy: -128.044 Base-Backbone interact. energy: -0.315 local terms energy: -128.945989 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -32.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -387.825440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.825440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.825440 (E_RNA) where: Base-Base interactions energy: -265.706 where: short stacking energy: -100.473 Base-Backbone interact. energy: -0.710 local terms energy: -121.409868 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -30.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -366.648502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.648502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.648502 (E_RNA) where: Base-Base interactions energy: -235.073 where: short stacking energy: -105.889 Base-Backbone interact. energy: 0.658 local terms energy: -132.233282 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -26.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -260.616084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.616084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.616084 (E_RNA) where: Base-Base interactions energy: -160.108 where: short stacking energy: -73.090 Base-Backbone interact. energy: -0.575 local terms energy: -99.933113 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -13.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -189.321190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.321190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.321190 (E_RNA) where: Base-Base interactions energy: -94.901 where: short stacking energy: -53.164 Base-Backbone interact. energy: -1.006 local terms energy: -93.413906 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -7.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -155.010800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.010800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.010800 (E_RNA) where: Base-Base interactions energy: -73.532 where: short stacking energy: -44.768 Base-Backbone interact. energy: -0.534 local terms energy: -80.944979 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -5.259 tors. eta vs tors. theta energy: -1.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -127.563953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.563953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.563953 (E_RNA) where: Base-Base interactions energy: -62.082 where: short stacking energy: -53.158 Base-Backbone interact. energy: -0.187 local terms energy: -65.295355 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -15.048 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -3.063 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: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -457.058772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.058772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.058772 (E_RNA) where: Base-Base interactions energy: -310.296 where: short stacking energy: -136.367 Base-Backbone interact. energy: -0.744 local terms energy: -146.018373 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -453.245929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.245929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.245929 (E_RNA) where: Base-Base interactions energy: -319.891 where: short stacking energy: -138.624 Base-Backbone interact. energy: 1.381 local terms energy: -134.736284 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -33.101 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: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -454.674976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.674976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.674976 (E_RNA) where: Base-Base interactions energy: -305.468 where: short stacking energy: -139.523 Base-Backbone interact. energy: -0.309 local terms energy: -148.898038 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -40.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -414.364391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.364391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.364391 (E_RNA) where: Base-Base interactions energy: -282.183 where: short stacking energy: -112.959 Base-Backbone interact. energy: -0.376 local terms energy: -131.805187 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -35.995 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: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -407.798313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.798313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.798313 (E_RNA) where: Base-Base interactions energy: -280.064 where: short stacking energy: -123.283 Base-Backbone interact. energy: 1.287 local terms energy: -129.021781 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -31.097 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: 262 Temperature: 1.150000 Total energy: -373.708338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.708338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.708338 (E_RNA) where: Base-Base interactions energy: -257.848 where: short stacking energy: -116.340 Base-Backbone interact. energy: -0.141 local terms energy: -115.719711 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -30.391 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: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -245.505340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.505340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.505340 (E_RNA) where: Base-Base interactions energy: -139.202 where: short stacking energy: -76.629 Base-Backbone interact. energy: 0.917 local terms energy: -107.220026 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -11.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -224.846138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.846138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.846138 (E_RNA) where: Base-Base interactions energy: -129.136 where: short stacking energy: -70.759 Base-Backbone interact. energy: -0.321 local terms energy: -95.389075 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -7.030 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: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -153.614965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.614965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.614965 (E_RNA) where: Base-Base interactions energy: -73.363 where: short stacking energy: -57.093 Base-Backbone interact. energy: 1.597 local terms energy: -81.849222 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -0.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -185.036737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.036737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.036737 (E_RNA) where: Base-Base interactions energy: -99.319 where: short stacking energy: -56.923 Base-Backbone interact. energy: -0.273 local terms energy: -85.444236 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -10.765 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: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -471.710700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.710700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.710700 (E_RNA) where: Base-Base interactions energy: -318.501 where: short stacking energy: -140.499 Base-Backbone interact. energy: -0.654 local terms energy: -152.555942 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -22.737 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: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -459.971749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.971749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.971749 (E_RNA) where: Base-Base interactions energy: -316.741 where: short stacking energy: -139.079 Base-Backbone interact. energy: -0.032 local terms energy: -143.198986 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -41.810 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: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -453.268582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.268582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.268582 (E_RNA) where: Base-Base interactions energy: -315.377 where: short stacking energy: -139.420 Base-Backbone interact. energy: -0.087 local terms energy: -137.804583 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -24.659 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: 4, replica: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -423.965023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.965023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.965023 (E_RNA) where: Base-Base interactions energy: -283.242 where: short stacking energy: -128.135 Base-Backbone interact. energy: -0.105 local terms energy: -140.617830 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -420.886924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.886924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.886924 (E_RNA) where: Base-Base interactions energy: -291.525 where: short stacking energy: -119.836 Base-Backbone interact. energy: -0.278 local terms energy: -129.083149 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -31.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -358.213113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.213113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.213113 (E_RNA) where: Base-Base interactions energy: -238.726 where: short stacking energy: -104.908 Base-Backbone interact. energy: -0.011 local terms energy: -119.476282 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -27.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -267.563839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.563839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.563839 (E_RNA) where: Base-Base interactions energy: -146.944 where: short stacking energy: -81.260 Base-Backbone interact. energy: -0.199 local terms energy: -120.420218 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -18.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -244.615953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.615953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.615953 (E_RNA) where: Base-Base interactions energy: -163.124 where: short stacking energy: -57.623 Base-Backbone interact. energy: 2.522 local terms energy: -84.013357 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -15.679 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -9.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -141.246780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.246780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.246780 (E_RNA) where: Base-Base interactions energy: -61.172 where: short stacking energy: -35.612 Base-Backbone interact. energy: 0.923 local terms energy: -80.997361 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -4.392 tors. eta vs tors. theta energy: -2.698 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: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -191.784242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.784242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.784242 (E_RNA) where: Base-Base interactions energy: -95.755 where: short stacking energy: -65.354 Base-Backbone interact. energy: -0.461 local terms energy: -95.568279 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -11.673 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: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -480.172547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.172547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.172547 (E_RNA) where: Base-Base interactions energy: -322.287 where: short stacking energy: -136.950 Base-Backbone interact. energy: -0.100 local terms energy: -157.785640 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -22.959 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: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -463.105912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.105912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.105912 (E_RNA) where: Base-Base interactions energy: -318.426 where: short stacking energy: -141.842 Base-Backbone interact. energy: -0.895 local terms energy: -143.784890 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -444.786042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.786042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.786042 (E_RNA) where: Base-Base interactions energy: -300.985 where: short stacking energy: -139.801 Base-Backbone interact. energy: -1.210 local terms energy: -142.590223 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -39.659 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: 264 Temperature: 1.050000 Total energy: -443.973082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.973082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.973082 (E_RNA) where: Base-Base interactions energy: -302.950 where: short stacking energy: -135.111 Base-Backbone interact. energy: -0.666 local terms energy: -140.356317 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -35.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -401.226040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.226040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.226040 (E_RNA) where: Base-Base interactions energy: -265.713 where: short stacking energy: -109.678 Base-Backbone interact. energy: -0.341 local terms energy: -135.172286 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -34.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -383.714814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.714814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.714814 (E_RNA) where: Base-Base interactions energy: -255.976 where: short stacking energy: -118.246 Base-Backbone interact. energy: -0.354 local terms energy: -127.385143 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -32.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -264.862002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.862002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.862002 (E_RNA) where: Base-Base interactions energy: -167.560 where: short stacking energy: -83.935 Base-Backbone interact. energy: -0.118 local terms energy: -97.184657 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -21.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -219.179078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.179078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.179078 (E_RNA) where: Base-Base interactions energy: -132.918 where: short stacking energy: -70.334 Base-Backbone interact. energy: -0.210 local terms energy: -86.051499 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -12.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -243.618612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.618612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.618612 (E_RNA) where: Base-Base interactions energy: -141.922 where: short stacking energy: -82.395 Base-Backbone interact. energy: -0.707 local terms energy: -100.990335 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -16.175 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: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -142.299190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.299190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.299190 (E_RNA) where: Base-Base interactions energy: -66.393 where: short stacking energy: -51.097 Base-Backbone interact. energy: -0.556 local terms energy: -75.350550 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -5.836 tors. eta vs tors. theta energy: -5.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -471.200236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.200236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.200236 (E_RNA) where: Base-Base interactions energy: -326.476 where: short stacking energy: -143.448 Base-Backbone interact. energy: -0.548 local terms energy: -144.176914 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -462.257283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.257283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.257283 (E_RNA) where: Base-Base interactions energy: -317.003 where: short stacking energy: -138.451 Base-Backbone interact. energy: -0.088 local terms energy: -145.166907 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -39.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -434.587636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.587636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.587636 (E_RNA) where: Base-Base interactions energy: -301.148 where: short stacking energy: -135.604 Base-Backbone interact. energy: -0.472 local terms energy: -132.967169 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -38.613 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: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -413.731224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.731224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.731224 (E_RNA) where: Base-Base interactions energy: -277.166 where: short stacking energy: -124.065 Base-Backbone interact. energy: -0.386 local terms energy: -136.180055 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -36.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -401.775297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.775297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.775297 (E_RNA) where: Base-Base interactions energy: -275.794 where: short stacking energy: -127.798 Base-Backbone interact. energy: -0.229 local terms energy: -125.751778 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -20.823 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: 265 Temperature: 1.150000 Total energy: -387.847616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.847616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.847616 (E_RNA) where: Base-Base interactions energy: -269.438 where: short stacking energy: -125.303 Base-Backbone interact. energy: -0.223 local terms energy: -118.186224 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -31.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -295.183803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.183803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.183803 (E_RNA) where: Base-Base interactions energy: -176.486 where: short stacking energy: -93.403 Base-Backbone interact. energy: 0.853 local terms energy: -119.550684 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -19.990 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: 8, replica: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -215.951269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.951269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.951269 (E_RNA) where: Base-Base interactions energy: -121.234 where: short stacking energy: -63.012 Base-Backbone interact. energy: -0.912 local terms energy: -93.805264 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -7.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -256.213027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.213027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.213027 (E_RNA) where: Base-Base interactions energy: -168.462 where: short stacking energy: -79.830 Base-Backbone interact. energy: -0.166 local terms energy: -87.584643 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -5.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -122.267346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.267346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.267346 (E_RNA) where: Base-Base interactions energy: -41.092 where: short stacking energy: -39.292 Base-Backbone interact. energy: -0.035 local terms energy: -81.140100 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -14.619 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -1.842 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: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -452.367921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.367921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.367921 (E_RNA) where: Base-Base interactions energy: -302.825 where: short stacking energy: -129.646 Base-Backbone interact. energy: -0.081 local terms energy: -149.461820 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -35.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -452.096784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.096784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.096784 (E_RNA) where: Base-Base interactions energy: -310.250 where: short stacking energy: -133.183 Base-Backbone interact. energy: -0.271 local terms energy: -141.575791 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -450.544184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.544184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.544184 (E_RNA) where: Base-Base interactions energy: -302.471 where: short stacking energy: -141.198 Base-Backbone interact. energy: -0.117 local terms energy: -147.956004 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -43.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -407.735464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.735464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.735464 (E_RNA) where: Base-Base interactions energy: -274.424 where: short stacking energy: -118.528 Base-Backbone interact. energy: -0.027 local terms energy: -133.284592 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -34.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -379.377667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.377667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.377667 (E_RNA) where: Base-Base interactions energy: -253.452 where: short stacking energy: -121.416 Base-Backbone interact. energy: -0.177 local terms energy: -125.749020 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -25.468 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: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -391.423535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.423535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.423535 (E_RNA) where: Base-Base interactions energy: -260.315 where: short stacking energy: -115.781 Base-Backbone interact. energy: -1.588 local terms energy: -129.520194 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -31.355 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: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -274.825963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.825963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.825963 (E_RNA) where: Base-Base interactions energy: -160.933 where: short stacking energy: -83.312 Base-Backbone interact. energy: -0.170 local terms energy: -113.722673 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -18.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -230.721854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.721854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.721854 (E_RNA) where: Base-Base interactions energy: -130.308 where: short stacking energy: -74.471 Base-Backbone interact. energy: -1.410 local terms energy: -99.003583 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -17.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -238.133348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.133348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.133348 (E_RNA) where: Base-Base interactions energy: -139.374 where: short stacking energy: -70.770 Base-Backbone interact. energy: -0.096 local terms energy: -98.663213 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -13.401 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: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -140.448750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.448750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.448750 (E_RNA) where: Base-Base interactions energy: -49.073 where: short stacking energy: -44.250 Base-Backbone interact. energy: -0.336 local terms energy: -91.039718 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -10.410 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: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -459.363554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.363554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.363554 (E_RNA) where: Base-Base interactions energy: -316.994 where: short stacking energy: -138.135 Base-Backbone interact. energy: -0.755 local terms energy: -141.614196 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -39.535 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: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -455.348010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.348010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.348010 (E_RNA) where: Base-Base interactions energy: -310.549 where: short stacking energy: -140.654 Base-Backbone interact. energy: -1.339 local terms energy: -143.460162 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -14.764 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: 3, replica: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -451.356624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.356624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.356624 (E_RNA) where: Base-Base interactions energy: -304.156 where: short stacking energy: -134.523 Base-Backbone interact. energy: -0.297 local terms energy: -146.903022 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -41.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -404.415878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.415878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.415878 (E_RNA) where: Base-Base interactions energy: -283.800 where: short stacking energy: -122.844 Base-Backbone interact. energy: 1.413 local terms energy: -122.028735 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -30.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -401.456745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.456745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.456745 (E_RNA) where: Base-Base interactions energy: -266.229 where: short stacking energy: -108.602 Base-Backbone interact. energy: 0.283 local terms energy: -135.510684 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -28.677 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: 267 Temperature: 1.150000 Total energy: -397.865789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.865789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.865789 (E_RNA) where: Base-Base interactions energy: -272.416 where: short stacking energy: -124.267 Base-Backbone interact. energy: 1.565 local terms energy: -127.015011 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -33.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -279.220397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.220397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.220397 (E_RNA) where: Base-Base interactions energy: -175.111 where: short stacking energy: -91.182 Base-Backbone interact. energy: -0.580 local terms energy: -103.528604 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -19.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -290.529806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.529806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.529806 (E_RNA) where: Base-Base interactions energy: -176.311 where: short stacking energy: -85.639 Base-Backbone interact. energy: -0.367 local terms energy: -113.852292 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -22.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -247.825974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.825974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.825974 (E_RNA) where: Base-Base interactions energy: -145.305 where: short stacking energy: -83.921 Base-Backbone interact. energy: -0.047 local terms energy: -102.474574 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -12.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -126.453924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.453924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.453924 (E_RNA) where: Base-Base interactions energy: -43.868 where: short stacking energy: -30.846 Base-Backbone interact. energy: 0.703 local terms energy: -83.289254 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -5.459 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: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -471.574512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.574512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.574512 (E_RNA) where: Base-Base interactions energy: -329.569 where: short stacking energy: -148.403 Base-Backbone interact. energy: -0.193 local terms energy: -141.812289 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -44.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -461.277755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.277755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.277755 (E_RNA) where: Base-Base interactions energy: -314.898 where: short stacking energy: -140.367 Base-Backbone interact. energy: -0.164 local terms energy: -146.215966 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -43.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -433.937570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.937570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.937570 (E_RNA) where: Base-Base interactions energy: -295.298 where: short stacking energy: -140.229 Base-Backbone interact. energy: -0.142 local terms energy: -138.497585 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -44.768 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: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -400.605849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.605849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.605849 (E_RNA) where: Base-Base interactions energy: -265.512 where: short stacking energy: -122.777 Base-Backbone interact. energy: 0.797 local terms energy: -135.890881 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -33.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -419.600331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.600331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.600331 (E_RNA) where: Base-Base interactions energy: -290.292 where: short stacking energy: -129.183 Base-Backbone interact. energy: -0.671 local terms energy: -128.637080 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -376.185318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.185318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.185318 (E_RNA) where: Base-Base interactions energy: -251.572 where: short stacking energy: -112.851 Base-Backbone interact. energy: -0.995 local terms energy: -123.618128 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -27.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -301.825186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.825186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.825186 (E_RNA) where: Base-Base interactions energy: -182.918 where: short stacking energy: -107.179 Base-Backbone interact. energy: 1.100 local terms energy: -120.007478 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -27.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -296.204546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.204546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.204546 (E_RNA) where: Base-Base interactions energy: -174.701 where: short stacking energy: -88.930 Base-Backbone interact. energy: -0.158 local terms energy: -121.344871 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -24.205 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: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -232.795165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.795165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.795165 (E_RNA) where: Base-Base interactions energy: -131.795 where: short stacking energy: -73.341 Base-Backbone interact. energy: -0.279 local terms energy: -100.721297 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -13.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -131.471312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.471312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.471312 (E_RNA) where: Base-Base interactions energy: -45.459 where: short stacking energy: -39.180 Base-Backbone interact. energy: -0.229 local terms energy: -85.783496 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -2.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -471.488584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.488584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.488584 (E_RNA) where: Base-Base interactions energy: -322.685 where: short stacking energy: -149.499 Base-Backbone interact. energy: 0.546 local terms energy: -149.349029 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -39.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -460.312743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.312743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.312743 (E_RNA) where: Base-Base interactions energy: -320.724 where: short stacking energy: -142.967 Base-Backbone interact. energy: -0.449 local terms energy: -139.140497 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -427.320081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.320081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.320081 (E_RNA) where: Base-Base interactions energy: -294.535 where: short stacking energy: -136.591 Base-Backbone interact. energy: 0.432 local terms energy: -133.216780 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -37.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -421.859124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.859124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.859124 (E_RNA) where: Base-Base interactions energy: -288.002 where: short stacking energy: -133.385 Base-Backbone interact. energy: 0.638 local terms energy: -134.494448 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -391.794801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.794801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.794801 (E_RNA) where: Base-Base interactions energy: -272.902 where: short stacking energy: -140.323 Base-Backbone interact. energy: -0.026 local terms energy: -118.866838 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -363.418623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.418623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.418623 (E_RNA) where: Base-Base interactions energy: -241.143 where: short stacking energy: -122.355 Base-Backbone interact. energy: -1.169 local terms energy: -121.106365 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -19.737 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: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -305.208597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.208597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.208597 (E_RNA) where: Base-Base interactions energy: -182.383 where: short stacking energy: -98.504 Base-Backbone interact. energy: -0.393 local terms energy: -122.432473 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -28.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -224.342186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.342186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.342186 (E_RNA) where: Base-Base interactions energy: -134.378 where: short stacking energy: -73.379 Base-Backbone interact. energy: 2.512 local terms energy: -92.476341 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -6.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -272.215714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.215714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.215714 (E_RNA) where: Base-Base interactions energy: -176.265 where: short stacking energy: -83.285 Base-Backbone interact. energy: -0.492 local terms energy: -95.458375 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -18.861 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -11.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -132.728466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.728466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.728466 (E_RNA) where: Base-Base interactions energy: -53.211 where: short stacking energy: -46.551 Base-Backbone interact. energy: -0.325 local terms energy: -79.192981 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -2.731 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: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -464.387673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.387673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.387673 (E_RNA) where: Base-Base interactions energy: -308.552 where: short stacking energy: -141.155 Base-Backbone interact. energy: 1.173 local terms energy: -157.008772 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -40.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -466.623790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.623790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.623790 (E_RNA) where: Base-Base interactions energy: -321.154 where: short stacking energy: -139.278 Base-Backbone interact. energy: -0.808 local terms energy: -144.661874 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -441.392239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.392239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.392239 (E_RNA) where: Base-Base interactions energy: -300.244 where: short stacking energy: -137.221 Base-Backbone interact. energy: -1.423 local terms energy: -139.725425 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -39.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -428.055664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.055664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.055664 (E_RNA) where: Base-Base interactions energy: -289.782 where: short stacking energy: -134.703 Base-Backbone interact. energy: -0.614 local terms energy: -137.658811 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -41.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -395.416520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.416520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.416520 (E_RNA) where: Base-Base interactions energy: -280.611 where: short stacking energy: -114.054 Base-Backbone interact. energy: 0.198 local terms energy: -115.003915 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -27.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -376.408650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.408650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.408650 (E_RNA) where: Base-Base interactions energy: -252.741 where: short stacking energy: -111.010 Base-Backbone interact. energy: -0.252 local terms energy: -123.416177 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -25.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -308.253841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.253841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.253841 (E_RNA) where: Base-Base interactions energy: -186.628 where: short stacking energy: -93.908 Base-Backbone interact. energy: -0.010 local terms energy: -121.615962 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -14.260 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: 8, replica: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -243.390281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.390281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.390281 (E_RNA) where: Base-Base interactions energy: -131.719 where: short stacking energy: -79.701 Base-Backbone interact. energy: 0.084 local terms energy: -111.754428 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -10.525 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: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -298.031243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.031243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.031243 (E_RNA) where: Base-Base interactions energy: -184.672 where: short stacking energy: -83.258 Base-Backbone interact. energy: -1.074 local terms energy: -112.285341 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -22.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -141.703138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.703138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.703138 (E_RNA) where: Base-Base interactions energy: -61.556 where: short stacking energy: -47.541 Base-Backbone interact. energy: -0.518 local terms energy: -79.629883 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -1.576 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: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -464.929476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.929476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.929476 (E_RNA) where: Base-Base interactions energy: -318.077 where: short stacking energy: -138.672 Base-Backbone interact. energy: -0.194 local terms energy: -146.659102 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -36.753 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: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -470.676891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.676891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.676891 (E_RNA) where: Base-Base interactions energy: -323.368 where: short stacking energy: -147.412 Base-Backbone interact. energy: -0.382 local terms energy: -146.926569 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -40.096 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: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -433.974277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.974277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.974277 (E_RNA) where: Base-Base interactions energy: -294.058 where: short stacking energy: -132.534 Base-Backbone interact. energy: -0.333 local terms energy: -139.583289 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -36.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -401.294699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.294699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.294699 (E_RNA) where: Base-Base interactions energy: -277.951 where: short stacking energy: -130.203 Base-Backbone interact. energy: 0.005 local terms energy: -123.348899 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -30.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -426.712127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.712127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.712127 (E_RNA) where: Base-Base interactions energy: -281.478 where: short stacking energy: -130.408 Base-Backbone interact. energy: -0.113 local terms energy: -145.120371 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -43.139 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: 271 Temperature: 1.150000 Total energy: -384.363501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.363501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.363501 (E_RNA) where: Base-Base interactions energy: -256.472 where: short stacking energy: -115.934 Base-Backbone interact. energy: -0.071 local terms energy: -127.820100 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -33.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -289.636590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.636590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.636590 (E_RNA) where: Base-Base interactions energy: -166.821 where: short stacking energy: -87.387 Base-Backbone interact. energy: -0.084 local terms energy: -122.732162 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -23.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -300.119268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.119268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.119268 (E_RNA) where: Base-Base interactions energy: -189.411 where: short stacking energy: -90.799 Base-Backbone interact. energy: -0.062 local terms energy: -110.646262 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -25.687 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: 9 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -229.152490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.152490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.152490 (E_RNA) where: Base-Base interactions energy: -130.681 where: short stacking energy: -71.502 Base-Backbone interact. energy: -0.406 local terms energy: -98.065742 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -17.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -121.717720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.717720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.717720 (E_RNA) where: Base-Base interactions energy: -41.319 where: short stacking energy: -34.247 Base-Backbone interact. energy: -0.562 local terms energy: -79.836400 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: 3.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -462.894406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.894406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.894406 (E_RNA) where: Base-Base interactions energy: -310.291 where: short stacking energy: -140.152 Base-Backbone interact. energy: 0.067 local terms energy: -152.670714 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -22.908 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: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -465.746426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.746426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.746426 (E_RNA) where: Base-Base interactions energy: -316.986 where: short stacking energy: -138.855 Base-Backbone interact. energy: -0.412 local terms energy: -148.348590 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -19.108 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: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -442.312207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.312207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.312207 (E_RNA) where: Base-Base interactions energy: -304.076 where: short stacking energy: -141.833 Base-Backbone interact. energy: -0.011 local terms energy: -138.224970 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -40.165 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: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -406.738286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.738286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.738286 (E_RNA) where: Base-Base interactions energy: -268.469 where: short stacking energy: -125.717 Base-Backbone interact. energy: -0.437 local terms energy: -137.832344 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -22.852 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: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -396.862869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.862869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.862869 (E_RNA) where: Base-Base interactions energy: -265.869 where: short stacking energy: -115.206 Base-Backbone interact. energy: -0.037 local terms energy: -130.956727 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -33.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -412.310310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.310310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.310310 (E_RNA) where: Base-Base interactions energy: -283.897 where: short stacking energy: -128.968 Base-Backbone interact. energy: -1.050 local terms energy: -127.363870 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -41.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -337.657511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.657511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.657511 (E_RNA) where: Base-Base interactions energy: -214.523 where: short stacking energy: -100.436 Base-Backbone interact. energy: -0.411 local terms energy: -122.723222 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -28.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -306.667016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.667016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.667016 (E_RNA) where: Base-Base interactions energy: -190.900 where: short stacking energy: -94.776 Base-Backbone interact. energy: -0.689 local terms energy: -115.077440 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -17.617 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: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -216.099940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.099940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.099940 (E_RNA) where: Base-Base interactions energy: -117.381 where: short stacking energy: -56.809 Base-Backbone interact. energy: -0.866 local terms energy: -97.852238 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -10.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -140.060438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.060438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.060438 (E_RNA) where: Base-Base interactions energy: -44.039 where: short stacking energy: -44.039 Base-Backbone interact. energy: -0.232 local terms energy: -95.788970 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -9.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -458.992155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.992155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.992155 (E_RNA) where: Base-Base interactions energy: -313.174 where: short stacking energy: -127.966 Base-Backbone interact. energy: -3.015 local terms energy: -142.802908 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -35.662 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: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -444.103183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.103183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.103183 (E_RNA) where: Base-Base interactions energy: -300.333 where: short stacking energy: -130.758 Base-Backbone interact. energy: -2.330 local terms energy: -141.440247 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -458.457091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.457091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.457091 (E_RNA) where: Base-Base interactions energy: -315.229 where: short stacking energy: -136.123 Base-Backbone interact. energy: -0.831 local terms energy: -142.397308 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -41.292 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: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -408.720752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.720752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.720752 (E_RNA) where: Base-Base interactions energy: -286.895 where: short stacking energy: -119.569 Base-Backbone interact. energy: 0.541 local terms energy: -122.366839 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -28.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -374.148731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.148731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.148731 (E_RNA) where: Base-Base interactions energy: -254.092 where: short stacking energy: -106.075 Base-Backbone interact. energy: -1.059 local terms energy: -118.997640 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -17.460 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: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -417.826797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.826797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.826797 (E_RNA) where: Base-Base interactions energy: -279.074 where: short stacking energy: -124.558 Base-Backbone interact. energy: -0.284 local terms energy: -138.468600 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -345.878238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.878238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.878238 (E_RNA) where: Base-Base interactions energy: -219.657 where: short stacking energy: -106.962 Base-Backbone interact. energy: 0.255 local terms energy: -126.476720 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -26.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -346.616864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.616864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.616864 (E_RNA) where: Base-Base interactions energy: -222.497 where: short stacking energy: -108.359 Base-Backbone interact. energy: 0.813 local terms energy: -124.932996 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -28.698 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: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -207.350779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.350779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.350779 (E_RNA) where: Base-Base interactions energy: -114.663 where: short stacking energy: -68.716 Base-Backbone interact. energy: -0.335 local terms energy: -92.352612 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -11.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -144.631766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.631766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.631766 (E_RNA) where: Base-Base interactions energy: -55.106 where: short stacking energy: -48.773 Base-Backbone interact. energy: 0.783 local terms energy: -90.308681 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: 2.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -457.915421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.915421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.915421 (E_RNA) where: Base-Base interactions energy: -317.665 where: short stacking energy: -138.522 Base-Backbone interact. energy: -0.047 local terms energy: -140.204134 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -33.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -453.966804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.966804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.966804 (E_RNA) where: Base-Base interactions energy: -316.472 where: short stacking energy: -136.220 Base-Backbone interact. energy: -0.437 local terms energy: -137.058038 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -36.522 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: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -453.562064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.562064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.562064 (E_RNA) where: Base-Base interactions energy: -318.964 where: short stacking energy: -141.456 Base-Backbone interact. energy: -0.134 local terms energy: -134.463609 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -34.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -403.192938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.192938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.192938 (E_RNA) where: Base-Base interactions energy: -272.589 where: short stacking energy: -136.383 Base-Backbone interact. energy: -0.386 local terms energy: -130.218459 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -35.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -408.644190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.644190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.644190 (E_RNA) where: Base-Base interactions energy: -280.058 where: short stacking energy: -126.036 Base-Backbone interact. energy: -0.872 local terms energy: -127.714122 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -34.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -359.117943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.117943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.117943 (E_RNA) where: Base-Base interactions energy: -222.423 where: short stacking energy: -95.433 Base-Backbone interact. energy: -0.651 local terms energy: -136.044220 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -24.125 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: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -344.924819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.924819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.924819 (E_RNA) where: Base-Base interactions energy: -214.189 where: short stacking energy: -90.292 Base-Backbone interact. energy: -1.487 local terms energy: -129.249256 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -23.313 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: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -303.998436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.998436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.998436 (E_RNA) where: Base-Base interactions energy: -188.425 where: short stacking energy: -89.929 Base-Backbone interact. energy: -0.393 local terms energy: -115.180346 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -20.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -218.528285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.528285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.528285 (E_RNA) where: Base-Base interactions energy: -115.526 where: short stacking energy: -56.680 Base-Backbone interact. energy: -1.189 local terms energy: -101.813196 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -3.506 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: 274 Temperature: 1.350000 Total energy: -119.153195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.153195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.153195 (E_RNA) where: Base-Base interactions energy: -50.488 where: short stacking energy: -28.984 Base-Backbone interact. energy: -0.281 local terms energy: -68.384049 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: 7.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -449.448214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.448214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.448214 (E_RNA) where: Base-Base interactions energy: -314.560 where: short stacking energy: -136.471 Base-Backbone interact. energy: -3.607 local terms energy: -131.281375 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -35.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -460.577282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.577282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.577282 (E_RNA) where: Base-Base interactions energy: -321.076 where: short stacking energy: -133.788 Base-Backbone interact. energy: -1.485 local terms energy: -138.016181 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -19.761 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: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -443.613192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.613192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.613192 (E_RNA) where: Base-Base interactions energy: -306.763 where: short stacking energy: -126.847 Base-Backbone interact. energy: -0.420 local terms energy: -136.430563 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -18.592 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: 4, replica: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -436.073567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.073567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.073567 (E_RNA) where: Base-Base interactions energy: -292.489 where: short stacking energy: -128.079 Base-Backbone interact. energy: -0.419 local terms energy: -143.165644 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -39.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -384.528950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.528950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.528950 (E_RNA) where: Base-Base interactions energy: -265.890 where: short stacking energy: -123.175 Base-Backbone interact. energy: 0.616 local terms energy: -119.255453 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -32.782 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: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -339.799740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.799740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.799740 (E_RNA) where: Base-Base interactions energy: -233.457 where: short stacking energy: -114.577 Base-Backbone interact. energy: 0.685 local terms energy: -107.027714 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -27.184 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: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -317.902184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.902184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.902184 (E_RNA) where: Base-Base interactions energy: -205.616 where: short stacking energy: -106.516 Base-Backbone interact. energy: -0.183 local terms energy: -112.104063 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -23.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -292.755040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.755040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.755040 (E_RNA) where: Base-Base interactions energy: -182.372 where: short stacking energy: -82.182 Base-Backbone interact. energy: -0.515 local terms energy: -109.867323 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -21.228 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: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -240.203055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.203055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.203055 (E_RNA) where: Base-Base interactions energy: -134.423 where: short stacking energy: -65.879 Base-Backbone interact. energy: 1.199 local terms energy: -106.979537 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -18.698 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: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -137.850097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.850097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.850097 (E_RNA) where: Base-Base interactions energy: -47.024 where: short stacking energy: -46.409 Base-Backbone interact. energy: -0.670 local terms energy: -90.155927 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -3.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -452.614529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.614529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.614529 (E_RNA) where: Base-Base interactions energy: -304.609 where: short stacking energy: -143.386 Base-Backbone interact. energy: -1.450 local terms energy: -146.555325 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -34.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -473.596095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.596095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.596095 (E_RNA) where: Base-Base interactions energy: -320.888 where: short stacking energy: -146.832 Base-Backbone interact. energy: -0.705 local terms energy: -152.003514 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -23.137 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: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -456.289228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.289228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.289228 (E_RNA) where: Base-Base interactions energy: -311.538 where: short stacking energy: -130.625 Base-Backbone interact. energy: -1.952 local terms energy: -142.798397 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -43.154 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: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -430.346867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.346867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.346867 (E_RNA) where: Base-Base interactions energy: -283.037 where: short stacking energy: -131.253 Base-Backbone interact. energy: 0.054 local terms energy: -147.363329 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -40.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -393.662304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.662304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.662304 (E_RNA) where: Base-Base interactions energy: -275.646 where: short stacking energy: -120.128 Base-Backbone interact. energy: -0.583 local terms energy: -117.433755 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -27.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -369.641231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.641231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.641231 (E_RNA) where: Base-Base interactions energy: -239.198 where: short stacking energy: -118.095 Base-Backbone interact. energy: -0.108 local terms energy: -130.334966 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -34.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -333.712580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.712580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.712580 (E_RNA) where: Base-Base interactions energy: -212.013 where: short stacking energy: -104.439 Base-Backbone interact. energy: -0.463 local terms energy: -121.236621 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -28.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -304.145088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.145088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.145088 (E_RNA) where: Base-Base interactions energy: -183.691 where: short stacking energy: -93.043 Base-Backbone interact. energy: -0.114 local terms energy: -120.339435 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -20.611 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: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -236.517176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.517176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.517176 (E_RNA) where: Base-Base interactions energy: -139.474 where: short stacking energy: -83.846 Base-Backbone interact. energy: -0.719 local terms energy: -96.323855 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -14.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -144.540408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.540408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.540408 (E_RNA) where: Base-Base interactions energy: -49.162 where: short stacking energy: -48.231 Base-Backbone interact. energy: -0.135 local terms energy: -95.242892 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -9.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -449.367168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.367168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.367168 (E_RNA) where: Base-Base interactions energy: -303.935 where: short stacking energy: -130.940 Base-Backbone interact. energy: -0.949 local terms energy: -144.482729 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -34.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -454.446353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.446353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.446353 (E_RNA) where: Base-Base interactions energy: -316.221 where: short stacking energy: -133.893 Base-Backbone interact. energy: 0.652 local terms energy: -138.877163 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -462.638887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.638887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.638887 (E_RNA) where: Base-Base interactions energy: -328.697 where: short stacking energy: -143.769 Base-Backbone interact. energy: -0.125 local terms energy: -133.816020 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -15.029 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: 4, replica: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -445.140784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.140784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.140784 (E_RNA) where: Base-Base interactions energy: -301.702 where: short stacking energy: -140.477 Base-Backbone interact. energy: -0.536 local terms energy: -142.903298 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -14.726 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: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -401.238277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.238277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.238277 (E_RNA) where: Base-Base interactions energy: -263.300 where: short stacking energy: -114.904 Base-Backbone interact. energy: -1.177 local terms energy: -136.761512 where: bonds (distance) C4'-P energy: -32.129 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -27.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -362.156930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.156930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.156930 (E_RNA) where: Base-Base interactions energy: -234.352 where: short stacking energy: -119.154 Base-Backbone interact. energy: -0.105 local terms energy: -127.699105 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -30.783 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: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -310.972500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.972500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.972500 (E_RNA) where: Base-Base interactions energy: -197.956 where: short stacking energy: -93.954 Base-Backbone interact. energy: 0.916 local terms energy: -113.932873 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -23.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -279.671150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.671150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.671150 (E_RNA) where: Base-Base interactions energy: -187.610 where: short stacking energy: -90.549 Base-Backbone interact. energy: -0.072 local terms energy: -91.988748 where: bonds (distance) C4'-P energy: -13.653 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -22.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -204.585448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.585448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.585448 (E_RNA) where: Base-Base interactions energy: -123.072 where: short stacking energy: -68.630 Base-Backbone interact. energy: 0.587 local terms energy: -82.101050 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -5.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -139.857397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.857397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.857397 (E_RNA) where: Base-Base interactions energy: -65.319 where: short stacking energy: -52.768 Base-Backbone interact. energy: 3.514 local terms energy: -78.052227 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -4.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -454.952819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.952819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.952819 (E_RNA) where: Base-Base interactions energy: -315.429 where: short stacking energy: -135.275 Base-Backbone interact. energy: -1.200 local terms energy: -138.323395 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -32.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -441.598310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.598310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.598310 (E_RNA) where: Base-Base interactions energy: -305.786 where: short stacking energy: -128.108 Base-Backbone interact. energy: -1.455 local terms energy: -134.356524 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -30.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -443.946868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.946868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.946868 (E_RNA) where: Base-Base interactions energy: -295.783 where: short stacking energy: -144.523 Base-Backbone interact. energy: -0.010 local terms energy: -148.154007 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -44.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -448.843090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.843090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.843090 (E_RNA) where: Base-Base interactions energy: -315.300 where: short stacking energy: -133.729 Base-Backbone interact. energy: -0.550 local terms energy: -132.992677 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -33.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -396.928113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.928113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.928113 (E_RNA) where: Base-Base interactions energy: -279.702 where: short stacking energy: -126.142 Base-Backbone interact. energy: -0.184 local terms energy: -117.041619 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -32.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -365.099707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.099707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.099707 (E_RNA) where: Base-Base interactions energy: -232.043 where: short stacking energy: -108.474 Base-Backbone interact. energy: -0.158 local terms energy: -132.897986 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -34.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -333.731162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.731162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.731162 (E_RNA) where: Base-Base interactions energy: -231.670 where: short stacking energy: -102.748 Base-Backbone interact. energy: -1.791 local terms energy: -100.270338 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -21.487 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: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -284.519525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.519525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.519525 (E_RNA) where: Base-Base interactions energy: -174.462 where: short stacking energy: -84.326 Base-Backbone interact. energy: 0.052 local terms energy: -110.110066 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -24.948 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: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -231.794188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.794188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.794188 (E_RNA) where: Base-Base interactions energy: -150.279 where: short stacking energy: -80.579 Base-Backbone interact. energy: 2.076 local terms energy: -83.591191 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -17.575 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: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -127.625366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.625366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.625366 (E_RNA) where: Base-Base interactions energy: -55.950 where: short stacking energy: -25.447 Base-Backbone interact. energy: 0.179 local terms energy: -71.853710 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -7.135 tors. eta vs tors. theta energy: 4.875 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: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -452.709069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.709069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.709069 (E_RNA) where: Base-Base interactions energy: -314.500 where: short stacking energy: -132.988 Base-Backbone interact. energy: -1.296 local terms energy: -136.913504 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -31.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -456.764487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.764487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.764487 (E_RNA) where: Base-Base interactions energy: -305.670 where: short stacking energy: -150.981 Base-Backbone interact. energy: -0.067 local terms energy: -151.027446 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -418.351424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.351424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.351424 (E_RNA) where: Base-Base interactions energy: -274.306 where: short stacking energy: -120.262 Base-Backbone interact. energy: -0.024 local terms energy: -144.021943 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -35.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -444.593517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.593517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.593517 (E_RNA) where: Base-Base interactions energy: -314.441 where: short stacking energy: -137.489 Base-Backbone interact. energy: -0.731 local terms energy: -129.421799 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -14.813 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: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -401.360297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.360297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.360297 (E_RNA) where: Base-Base interactions energy: -264.667 where: short stacking energy: -121.931 Base-Backbone interact. energy: -0.520 local terms energy: -136.172617 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -28.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -351.521890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.521890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.521890 (E_RNA) where: Base-Base interactions energy: -236.969 where: short stacking energy: -107.805 Base-Backbone interact. energy: -0.018 local terms energy: -114.535238 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -33.284 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: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -305.738633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.738633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.738633 (E_RNA) where: Base-Base interactions energy: -187.822 where: short stacking energy: -83.382 Base-Backbone interact. energy: -0.328 local terms energy: -117.588341 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -20.647 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: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -254.376502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.376502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.376502 (E_RNA) where: Base-Base interactions energy: -149.032 where: short stacking energy: -72.784 Base-Backbone interact. energy: -0.643 local terms energy: -104.701893 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -18.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -215.155187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.155187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.155187 (E_RNA) where: Base-Base interactions energy: -113.155 where: short stacking energy: -72.441 Base-Backbone interact. energy: 1.374 local terms energy: -103.374102 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -13.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -136.119491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.119491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.119491 (E_RNA) where: Base-Base interactions energy: -51.102 where: short stacking energy: -21.916 Base-Backbone interact. energy: -1.202 local terms energy: -83.815409 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: 4.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -455.705321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.705321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.705321 (E_RNA) where: Base-Base interactions energy: -307.094 where: short stacking energy: -144.826 Base-Backbone interact. energy: -0.126 local terms energy: -148.484487 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -20.341 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: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -456.101700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.101700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.101700 (E_RNA) where: Base-Base interactions energy: -306.749 where: short stacking energy: -128.771 Base-Backbone interact. energy: -0.105 local terms energy: -149.247888 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -39.451 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: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -462.890870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.890870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.890870 (E_RNA) where: Base-Base interactions energy: -326.000 where: short stacking energy: -139.817 Base-Backbone interact. energy: -0.203 local terms energy: -136.687737 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -16.776 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: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -425.885273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.885273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.885273 (E_RNA) where: Base-Base interactions energy: -290.809 where: short stacking energy: -124.364 Base-Backbone interact. energy: -0.443 local terms energy: -134.633382 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -34.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -361.110498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.110498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.110498 (E_RNA) where: Base-Base interactions energy: -242.609 where: short stacking energy: -113.909 Base-Backbone interact. energy: -0.034 local terms energy: -118.467741 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -32.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -384.317257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.317257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.317257 (E_RNA) where: Base-Base interactions energy: -257.755 where: short stacking energy: -114.309 Base-Backbone interact. energy: -0.584 local terms energy: -125.977889 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -30.763 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: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -230.014561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.014561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.014561 (E_RNA) where: Base-Base interactions energy: -126.126 where: short stacking energy: -75.757 Base-Backbone interact. energy: -1.253 local terms energy: -102.635712 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -7.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -264.391469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.391469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.391469 (E_RNA) where: Base-Base interactions energy: -158.673 where: short stacking energy: -69.916 Base-Backbone interact. energy: -0.712 local terms energy: -105.006867 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -12.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -200.985237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.985237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.985237 (E_RNA) where: Base-Base interactions energy: -107.470 where: short stacking energy: -66.481 Base-Backbone interact. energy: -0.229 local terms energy: -93.286339 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -13.775 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: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -145.046869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.046869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.046869 (E_RNA) where: Base-Base interactions energy: -60.202 where: short stacking energy: -47.725 Base-Backbone interact. energy: 1.081 local terms energy: -85.925836 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -5.776 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: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -456.172496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.172496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.172496 (E_RNA) where: Base-Base interactions energy: -298.951 where: short stacking energy: -135.652 Base-Backbone interact. energy: -0.440 local terms energy: -156.781740 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -22.306 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: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -465.348489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.348489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.348489 (E_RNA) where: Base-Base interactions energy: -312.793 where: short stacking energy: -129.380 Base-Backbone interact. energy: -0.143 local terms energy: -152.412729 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -25.614 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: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -424.657422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.657422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.657422 (E_RNA) where: Base-Base interactions energy: -299.962 where: short stacking energy: -127.834 Base-Backbone interact. energy: -0.430 local terms energy: -124.266220 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -400.601486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.601486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.601486 (E_RNA) where: Base-Base interactions energy: -265.045 where: short stacking energy: -120.200 Base-Backbone interact. energy: -1.065 local terms energy: -134.491435 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -31.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -361.108036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.108036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.108036 (E_RNA) where: Base-Base interactions energy: -231.409 where: short stacking energy: -114.983 Base-Backbone interact. energy: -0.033 local terms energy: -129.666506 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -29.223 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: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -372.864055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.864055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.864055 (E_RNA) where: Base-Base interactions energy: -250.366 where: short stacking energy: -105.812 Base-Backbone interact. energy: 0.219 local terms energy: -122.716912 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -26.503 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: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -291.316404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.316404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.316404 (E_RNA) where: Base-Base interactions energy: -191.036 where: short stacking energy: -97.857 Base-Backbone interact. energy: -0.624 local terms energy: -99.655933 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -19.770 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: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -284.566327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.566327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.566327 (E_RNA) where: Base-Base interactions energy: -189.216 where: short stacking energy: -80.052 Base-Backbone interact. energy: 0.242 local terms energy: -95.591858 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -17.155 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: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -201.908743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.908743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.908743 (E_RNA) where: Base-Base interactions energy: -109.570 where: short stacking energy: -63.469 Base-Backbone interact. energy: -0.434 local terms energy: -91.905061 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -10.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -167.309302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.309302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.309302 (E_RNA) where: Base-Base interactions energy: -59.161 where: short stacking energy: -52.556 Base-Backbone interact. energy: -0.213 local terms energy: -107.935588 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -12.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -452.815090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.815090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.815090 (E_RNA) where: Base-Base interactions energy: -301.960 where: short stacking energy: -138.718 Base-Backbone interact. energy: -0.009 local terms energy: -150.846230 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -468.704777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.704777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.704777 (E_RNA) where: Base-Base interactions energy: -321.395 where: short stacking energy: -134.311 Base-Backbone interact. energy: -0.085 local terms energy: -147.225477 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -421.166718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.166718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.166718 (E_RNA) where: Base-Base interactions energy: -298.644 where: short stacking energy: -130.364 Base-Backbone interact. energy: -1.658 local terms energy: -120.864787 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -35.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -414.430869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.430869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.430869 (E_RNA) where: Base-Base interactions energy: -271.805 where: short stacking energy: -129.430 Base-Backbone interact. energy: -0.403 local terms energy: -142.222957 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -361.319128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.319128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.319128 (E_RNA) where: Base-Base interactions energy: -237.034 where: short stacking energy: -110.737 Base-Backbone interact. energy: -0.180 local terms energy: -124.104533 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -24.948 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: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -384.172250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.172250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.172250 (E_RNA) where: Base-Base interactions energy: -271.366 where: short stacking energy: -113.014 Base-Backbone interact. energy: -0.383 local terms energy: -112.423114 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -24.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -312.282941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.282941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.282941 (E_RNA) where: Base-Base interactions energy: -195.093 where: short stacking energy: -89.804 Base-Backbone interact. energy: -0.766 local terms energy: -116.423344 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -19.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -307.566167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.566167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.566167 (E_RNA) where: Base-Base interactions energy: -194.890 where: short stacking energy: -101.117 Base-Backbone interact. energy: -0.347 local terms energy: -112.328740 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -27.437 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: 9, replica: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -206.775077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.775077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.775077 (E_RNA) where: Base-Base interactions energy: -125.321 where: short stacking energy: -45.087 Base-Backbone interact. energy: -0.376 local terms energy: -81.078677 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: 7.625 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: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -178.367268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.367268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.367268 (E_RNA) where: Base-Base interactions energy: -90.857 where: short stacking energy: -43.903 Base-Backbone interact. energy: -0.846 local terms energy: -86.664763 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -32.022 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: 4.391 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: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -468.202420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.202420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.202420 (E_RNA) where: Base-Base interactions energy: -310.189 where: short stacking energy: -153.695 Base-Backbone interact. energy: -0.002 local terms energy: -158.011529 where: bonds (distance) C4'-P energy: -33.199 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -44.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -462.638878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.638878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.638878 (E_RNA) where: Base-Base interactions energy: -328.391 where: short stacking energy: -147.532 Base-Backbone interact. energy: -0.121 local terms energy: -134.126669 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -45.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -449.549135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.549135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.549135 (E_RNA) where: Base-Base interactions energy: -314.022 where: short stacking energy: -136.467 Base-Backbone interact. energy: -1.300 local terms energy: -134.227651 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -427.373542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.373542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.373542 (E_RNA) where: Base-Base interactions energy: -282.071 where: short stacking energy: -128.651 Base-Backbone interact. energy: -0.113 local terms energy: -145.189350 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -362.591454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.591454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.591454 (E_RNA) where: Base-Base interactions energy: -236.417 where: short stacking energy: -111.562 Base-Backbone interact. energy: -0.136 local terms energy: -126.037601 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -34.835 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: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -354.745618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.745618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.745618 (E_RNA) where: Base-Base interactions energy: -231.151 where: short stacking energy: -99.472 Base-Backbone interact. energy: -1.315 local terms energy: -122.279646 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -29.513 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: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -353.515270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.515270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.515270 (E_RNA) where: Base-Base interactions energy: -251.622 where: short stacking energy: -100.408 Base-Backbone interact. energy: 1.478 local terms energy: -103.371065 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -24.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -314.073142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.073142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.073142 (E_RNA) where: Base-Base interactions energy: -212.556 where: short stacking energy: -93.053 Base-Backbone interact. energy: -0.564 local terms energy: -100.953175 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -11.909 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -22.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -247.864464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.864464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.864464 (E_RNA) where: Base-Base interactions energy: -159.342 where: short stacking energy: -64.551 Base-Backbone interact. energy: 1.617 local terms energy: -90.139568 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -5.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -199.381499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.381499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.381499 (E_RNA) where: Base-Base interactions energy: -112.073 where: short stacking energy: -68.894 Base-Backbone interact. energy: -0.097 local terms energy: -87.211089 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: 1.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -466.595387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.595387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.595387 (E_RNA) where: Base-Base interactions energy: -315.141 where: short stacking energy: -151.789 Base-Backbone interact. energy: -0.004 local terms energy: -151.450695 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -44.124 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: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -458.450280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.450280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.450280 (E_RNA) where: Base-Base interactions energy: -315.187 where: short stacking energy: -128.721 Base-Backbone interact. energy: -0.061 local terms energy: -143.202406 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -34.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -432.001678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.001678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.001678 (E_RNA) where: Base-Base interactions energy: -292.836 where: short stacking energy: -126.017 Base-Backbone interact. energy: -0.131 local terms energy: -139.034468 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -32.550 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: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -408.781726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.781726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.781726 (E_RNA) where: Base-Base interactions energy: -275.360 where: short stacking energy: -115.122 Base-Backbone interact. energy: -0.636 local terms energy: -132.785773 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -30.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -351.939396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.939396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.939396 (E_RNA) where: Base-Base interactions energy: -233.146 where: short stacking energy: -106.349 Base-Backbone interact. energy: -1.319 local terms energy: -117.473932 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -27.342 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: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -342.121926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.121926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.121926 (E_RNA) where: Base-Base interactions energy: -213.277 where: short stacking energy: -101.692 Base-Backbone interact. energy: 0.146 local terms energy: -128.990607 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -25.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -334.552292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.552292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.552292 (E_RNA) where: Base-Base interactions energy: -209.537 where: short stacking energy: -107.452 Base-Backbone interact. energy: -0.931 local terms energy: -124.084088 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -26.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -347.293863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.293863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.293863 (E_RNA) where: Base-Base interactions energy: -240.494 where: short stacking energy: -91.415 Base-Backbone interact. energy: -0.942 local terms energy: -105.857614 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -17.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -234.537334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.537334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.537334 (E_RNA) where: Base-Base interactions energy: -145.672 where: short stacking energy: -69.072 Base-Backbone interact. energy: -0.482 local terms energy: -88.382781 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -12.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -216.927573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.927573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.927573 (E_RNA) where: Base-Base interactions energy: -109.533 where: short stacking energy: -59.613 Base-Backbone interact. energy: -0.203 local terms energy: -107.191297 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -18.563 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: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -465.027329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.027329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.027329 (E_RNA) where: Base-Base interactions energy: -311.547 where: short stacking energy: -148.664 Base-Backbone interact. energy: -0.040 local terms energy: -153.440876 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -464.534322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.534322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.534322 (E_RNA) where: Base-Base interactions energy: -321.356 where: short stacking energy: -139.537 Base-Backbone interact. energy: -0.140 local terms energy: -143.038169 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -430.192455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.192455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.192455 (E_RNA) where: Base-Base interactions energy: -285.709 where: short stacking energy: -124.864 Base-Backbone interact. energy: -0.132 local terms energy: -144.351378 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -33.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -383.017059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.017059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.017059 (E_RNA) where: Base-Base interactions energy: -242.348 where: short stacking energy: -124.017 Base-Backbone interact. energy: -0.093 local terms energy: -140.576197 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -35.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -383.010601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.010601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.010601 (E_RNA) where: Base-Base interactions energy: -253.433 where: short stacking energy: -111.802 Base-Backbone interact. energy: -0.966 local terms energy: -128.611847 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -24.491 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: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -346.128119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.128119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.128119 (E_RNA) where: Base-Base interactions energy: -226.008 where: short stacking energy: -103.251 Base-Backbone interact. energy: -1.753 local terms energy: -118.366931 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -29.545 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: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -315.803806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.803806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.803806 (E_RNA) where: Base-Base interactions energy: -212.508 where: short stacking energy: -93.717 Base-Backbone interact. energy: -0.755 local terms energy: -102.541606 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -20.776 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: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -354.560940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.560940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.560940 (E_RNA) where: Base-Base interactions energy: -251.407 where: short stacking energy: -100.694 Base-Backbone interact. energy: -0.397 local terms energy: -102.756917 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -21.803 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: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -235.859126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.859126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.859126 (E_RNA) where: Base-Base interactions energy: -138.406 where: short stacking energy: -65.455 Base-Backbone interact. energy: 0.224 local terms energy: -97.676617 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -4.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -214.286003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.286003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.286003 (E_RNA) where: Base-Base interactions energy: -116.888 where: short stacking energy: -63.165 Base-Backbone interact. energy: -0.737 local terms energy: -96.661249 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -7.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -465.677345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.677345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.677345 (E_RNA) where: Base-Base interactions energy: -311.246 where: short stacking energy: -153.159 Base-Backbone interact. energy: -0.242 local terms energy: -154.188697 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -46.081 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: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -469.834047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.834047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.834047 (E_RNA) where: Base-Base interactions energy: -323.244 where: short stacking energy: -150.745 Base-Backbone interact. energy: -1.133 local terms energy: -145.457142 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -423.708710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.708710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.708710 (E_RNA) where: Base-Base interactions energy: -285.473 where: short stacking energy: -129.501 Base-Backbone interact. energy: -0.353 local terms energy: -137.882891 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -34.802 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: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -368.190131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.190131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.190131 (E_RNA) where: Base-Base interactions energy: -233.716 where: short stacking energy: -116.465 Base-Backbone interact. energy: -0.069 local terms energy: -134.404955 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -31.565 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: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -363.857034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.857034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.857034 (E_RNA) where: Base-Base interactions energy: -234.588 where: short stacking energy: -110.033 Base-Backbone interact. energy: -0.452 local terms energy: -128.817270 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -35.263 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: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -400.487774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.487774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.487774 (E_RNA) where: Base-Base interactions energy: -274.460 where: short stacking energy: -125.005 Base-Backbone interact. energy: -0.410 local terms energy: -125.617813 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -28.949 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: 286 Temperature: 1.200000 Total energy: -352.720630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.720630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.720630 (E_RNA) where: Base-Base interactions energy: -239.453 where: short stacking energy: -107.900 Base-Backbone interact. energy: -0.274 local terms energy: -112.994011 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -24.272 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: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -315.593318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.593318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.593318 (E_RNA) where: Base-Base interactions energy: -195.352 where: short stacking energy: -76.371 Base-Backbone interact. energy: -0.121 local terms energy: -120.120142 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -24.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -214.360528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.360528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.360528 (E_RNA) where: Base-Base interactions energy: -129.035 where: short stacking energy: -74.285 Base-Backbone interact. energy: -0.273 local terms energy: -85.052995 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -8.103 tors. eta vs tors. theta energy: -6.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -199.826220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.826220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.826220 (E_RNA) where: Base-Base interactions energy: -108.905 where: short stacking energy: -51.093 Base-Backbone interact. energy: -0.601 local terms energy: -90.319755 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -14.697 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: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -465.736814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.736814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.736814 (E_RNA) where: Base-Base interactions energy: -304.697 where: short stacking energy: -149.826 Base-Backbone interact. energy: -0.638 local terms energy: -160.401737 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -45.272 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: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -462.499879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.499879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.499879 (E_RNA) where: Base-Base interactions energy: -324.010 where: short stacking energy: -134.698 Base-Backbone interact. energy: -0.559 local terms energy: -137.930773 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -34.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -434.404958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.404958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.404958 (E_RNA) where: Base-Base interactions energy: -303.335 where: short stacking energy: -133.674 Base-Backbone interact. energy: -0.074 local terms energy: -130.996280 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -37.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -367.333370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.333370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.333370 (E_RNA) where: Base-Base interactions energy: -239.243 where: short stacking energy: -115.713 Base-Backbone interact. energy: -1.187 local terms energy: -126.903690 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -29.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -356.874002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.874002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.874002 (E_RNA) where: Base-Base interactions energy: -235.842 where: short stacking energy: -118.080 Base-Backbone interact. energy: -0.401 local terms energy: -120.630411 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -32.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -388.111748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.111748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.111748 (E_RNA) where: Base-Base interactions energy: -266.351 where: short stacking energy: -118.483 Base-Backbone interact. energy: -0.297 local terms energy: -121.464244 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -30.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -374.608739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.608739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.608739 (E_RNA) where: Base-Base interactions energy: -266.824 where: short stacking energy: -120.873 Base-Backbone interact. energy: -0.028 local terms energy: -107.756945 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -29.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -281.559399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.559399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.559399 (E_RNA) where: Base-Base interactions energy: -185.123 where: short stacking energy: -86.726 Base-Backbone interact. energy: -0.176 local terms energy: -96.260195 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -15.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -223.853690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.853690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.853690 (E_RNA) where: Base-Base interactions energy: -125.710 where: short stacking energy: -60.370 Base-Backbone interact. energy: -1.693 local terms energy: -96.450894 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -11.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -144.922417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.922417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.922417 (E_RNA) where: Base-Base interactions energy: -49.716 where: short stacking energy: -31.717 Base-Backbone interact. energy: -0.636 local terms energy: -94.570254 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -19.014 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: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -479.722058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.722058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.722058 (E_RNA) where: Base-Base interactions energy: -332.216 where: short stacking energy: -139.887 Base-Backbone interact. energy: -0.376 local terms energy: -147.130313 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -461.797078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.797078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.797078 (E_RNA) where: Base-Base interactions energy: -312.030 where: short stacking energy: -141.616 Base-Backbone interact. energy: -1.194 local terms energy: -148.573617 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -25.532 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: 288 Temperature: 1.000000 Total energy: -389.346163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.346163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.346163 (E_RNA) where: Base-Base interactions energy: -264.727 where: short stacking energy: -112.695 Base-Backbone interact. energy: -1.023 local terms energy: -123.596319 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -17.774 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: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -408.514982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.514982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.514982 (E_RNA) where: Base-Base interactions energy: -270.432 where: short stacking energy: -113.572 Base-Backbone interact. energy: -0.230 local terms energy: -137.852729 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -28.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -405.592916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.592916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.592916 (E_RNA) where: Base-Base interactions energy: -272.761 where: short stacking energy: -127.433 Base-Backbone interact. energy: -0.032 local terms energy: -132.799947 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -33.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -347.987927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.987927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.987927 (E_RNA) where: Base-Base interactions energy: -227.730 where: short stacking energy: -105.309 Base-Backbone interact. energy: -0.223 local terms energy: -120.035113 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -24.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -335.482037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.482037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.482037 (E_RNA) where: Base-Base interactions energy: -233.895 where: short stacking energy: -96.652 Base-Backbone interact. energy: -0.174 local terms energy: -101.413285 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -21.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -300.416863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.416863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.416863 (E_RNA) where: Base-Base interactions energy: -189.180 where: short stacking energy: -84.340 Base-Backbone interact. energy: -0.035 local terms energy: -111.201726 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -24.226 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: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -198.822360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.822360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.822360 (E_RNA) where: Base-Base interactions energy: -89.919 where: short stacking energy: -55.562 Base-Backbone interact. energy: -1.111 local terms energy: -107.791996 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -10.488 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: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -195.715517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.715517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.715517 (E_RNA) where: Base-Base interactions energy: -115.898 where: short stacking energy: -56.202 Base-Backbone interact. energy: -0.817 local terms energy: -78.999972 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: -2.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -475.118021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.118021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.118021 (E_RNA) where: Base-Base interactions energy: -332.159 where: short stacking energy: -139.677 Base-Backbone interact. energy: -0.925 local terms energy: -142.033986 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -35.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -448.974362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.974362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.974362 (E_RNA) where: Base-Base interactions energy: -307.873 where: short stacking energy: -144.374 Base-Backbone interact. energy: -0.137 local terms energy: -140.964125 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -40.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -370.344912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.344912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.344912 (E_RNA) where: Base-Base interactions energy: -241.680 where: short stacking energy: -106.342 Base-Backbone interact. energy: -0.324 local terms energy: -128.341061 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -26.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -417.736207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.736207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.736207 (E_RNA) where: Base-Base interactions energy: -291.415 where: short stacking energy: -126.563 Base-Backbone interact. energy: 4.048 local terms energy: -130.369104 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -22.192 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: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -389.861194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.861194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.861194 (E_RNA) where: Base-Base interactions energy: -267.009 where: short stacking energy: -117.632 Base-Backbone interact. energy: -0.195 local terms energy: -122.657145 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -17.128 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: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -324.719333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.719333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.719333 (E_RNA) where: Base-Base interactions energy: -212.361 where: short stacking energy: -101.914 Base-Backbone interact. energy: -0.492 local terms energy: -111.866866 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -25.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -328.991701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.991701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.991701 (E_RNA) where: Base-Base interactions energy: -212.602 where: short stacking energy: -94.949 Base-Backbone interact. energy: -0.454 local terms energy: -115.935103 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -22.405 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: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -302.122980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.122980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.122980 (E_RNA) where: Base-Base interactions energy: -185.209 where: short stacking energy: -92.962 Base-Backbone interact. energy: 1.221 local terms energy: -118.134781 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -19.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -209.461316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.461316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.461316 (E_RNA) where: Base-Base interactions energy: -99.595 where: short stacking energy: -65.299 Base-Backbone interact. energy: 0.043 local terms energy: -109.909098 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -11.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -221.442325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.442325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.442325 (E_RNA) where: Base-Base interactions energy: -130.470 where: short stacking energy: -57.710 Base-Backbone interact. energy: 0.313 local terms energy: -91.284920 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -13.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -456.772833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.772833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.772833 (E_RNA) where: Base-Base interactions energy: -309.509 where: short stacking energy: -147.994 Base-Backbone interact. energy: -0.347 local terms energy: -146.916792 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -42.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -452.695771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.695771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.695771 (E_RNA) where: Base-Base interactions energy: -314.998 where: short stacking energy: -137.853 Base-Backbone interact. energy: -0.203 local terms energy: -137.494734 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -429.009243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.009243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.009243 (E_RNA) where: Base-Base interactions energy: -289.084 where: short stacking energy: -120.597 Base-Backbone interact. energy: -0.016 local terms energy: -139.909166 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -32.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -369.985074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.985074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.985074 (E_RNA) where: Base-Base interactions energy: -239.891 where: short stacking energy: -114.903 Base-Backbone interact. energy: 2.074 local terms energy: -132.167535 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -29.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -385.277454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.277454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.277454 (E_RNA) where: Base-Base interactions energy: -256.649 where: short stacking energy: -109.161 Base-Backbone interact. energy: -0.112 local terms energy: -128.516747 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -30.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -324.590445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.590445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.590445 (E_RNA) where: Base-Base interactions energy: -205.338 where: short stacking energy: -106.730 Base-Backbone interact. energy: -0.141 local terms energy: -119.110902 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -29.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -327.434246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.434246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.434246 (E_RNA) where: Base-Base interactions energy: -210.980 where: short stacking energy: -89.420 Base-Backbone interact. energy: -0.231 local terms energy: -116.223538 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -18.721 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: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -289.861647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.861647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.861647 (E_RNA) where: Base-Base interactions energy: -193.115 where: short stacking energy: -99.893 Base-Backbone interact. energy: -0.495 local terms energy: -96.251275 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -19.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -219.721881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.721881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.721881 (E_RNA) where: Base-Base interactions energy: -126.323 where: short stacking energy: -68.962 Base-Backbone interact. energy: -0.299 local terms energy: -93.099881 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -12.455 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: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -183.212487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.212487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.212487 (E_RNA) where: Base-Base interactions energy: -94.788 where: short stacking energy: -55.128 Base-Backbone interact. energy: -0.412 local terms energy: -88.012065 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -9.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -457.142212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.142212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.142212 (E_RNA) where: Base-Base interactions energy: -310.532 where: short stacking energy: -150.972 Base-Backbone interact. energy: 0.461 local terms energy: -147.070626 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -39.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -464.273669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.273669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.273669 (E_RNA) where: Base-Base interactions energy: -316.551 where: short stacking energy: -144.749 Base-Backbone interact. energy: -0.190 local terms energy: -147.532190 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -22.220 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: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -429.846940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.846940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.846940 (E_RNA) where: Base-Base interactions energy: -289.762 where: short stacking energy: -126.943 Base-Backbone interact. energy: -0.649 local terms energy: -139.436362 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -35.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -406.013793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.013793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.013793 (E_RNA) where: Base-Base interactions energy: -270.282 where: short stacking energy: -131.064 Base-Backbone interact. energy: -0.042 local terms energy: -135.689396 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -38.228 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: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -380.715125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.715125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.715125 (E_RNA) where: Base-Base interactions energy: -260.523 where: short stacking energy: -115.542 Base-Backbone interact. energy: -0.380 local terms energy: -119.812317 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -30.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -324.544953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.544953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.544953 (E_RNA) where: Base-Base interactions energy: -217.843 where: short stacking energy: -99.372 Base-Backbone interact. energy: -1.045 local terms energy: -105.657164 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -21.647 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: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -317.656321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.656321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.656321 (E_RNA) where: Base-Base interactions energy: -197.871 where: short stacking energy: -99.031 Base-Backbone interact. energy: -0.028 local terms energy: -119.757134 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -23.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -308.145857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.145857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.145857 (E_RNA) where: Base-Base interactions energy: -198.368 where: short stacking energy: -89.418 Base-Backbone interact. energy: 0.652 local terms energy: -110.430143 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -22.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -216.974206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.974206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.974206 (E_RNA) where: Base-Base interactions energy: -124.143 where: short stacking energy: -74.141 Base-Backbone interact. energy: -0.561 local terms energy: -92.269838 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -8.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -129.374528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.374528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.374528 (E_RNA) where: Base-Base interactions energy: -40.144 where: short stacking energy: -37.450 Base-Backbone interact. energy: -1.182 local terms energy: -88.049133 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: 1.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -475.247149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.247149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.247149 (E_RNA) where: Base-Base interactions energy: -321.297 where: short stacking energy: -151.361 Base-Backbone interact. energy: -0.299 local terms energy: -153.651317 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -40.191 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: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -453.839347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.839347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.839347 (E_RNA) where: Base-Base interactions energy: -311.485 where: short stacking energy: -143.670 Base-Backbone interact. energy: -0.698 local terms energy: -141.655623 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -43.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -425.782836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.782836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.782836 (E_RNA) where: Base-Base interactions energy: -297.361 where: short stacking energy: -134.531 Base-Backbone interact. energy: 0.598 local terms energy: -129.020361 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -35.628 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: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -401.914552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.914552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.914552 (E_RNA) where: Base-Base interactions energy: -276.699 where: short stacking energy: -116.375 Base-Backbone interact. energy: -0.174 local terms energy: -125.042084 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -30.372 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: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -364.212928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.212928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.212928 (E_RNA) where: Base-Base interactions energy: -237.418 where: short stacking energy: -125.497 Base-Backbone interact. energy: -0.333 local terms energy: -126.462199 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -31.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -338.596826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.596826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.596826 (E_RNA) where: Base-Base interactions energy: -223.944 where: short stacking energy: -99.085 Base-Backbone interact. energy: -0.154 local terms energy: -114.498783 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -22.373 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: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -330.832995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.832995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.832995 (E_RNA) where: Base-Base interactions energy: -222.333 where: short stacking energy: -86.738 Base-Backbone interact. energy: -0.614 local terms energy: -107.886096 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -27.985 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: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -303.740152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.740152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.740152 (E_RNA) where: Base-Base interactions energy: -185.319 where: short stacking energy: -87.473 Base-Backbone interact. energy: -1.016 local terms energy: -117.404949 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -29.270 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: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -221.515813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.515813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.515813 (E_RNA) where: Base-Base interactions energy: -123.263 where: short stacking energy: -66.000 Base-Backbone interact. energy: -0.409 local terms energy: -97.843308 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -11.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -124.280506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.280506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.280506 (E_RNA) where: Base-Base interactions energy: -44.993 where: short stacking energy: -43.269 Base-Backbone interact. energy: -0.269 local terms energy: -79.018843 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: 0.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -455.820346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.820346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.820346 (E_RNA) where: Base-Base interactions energy: -306.317 where: short stacking energy: -125.651 Base-Backbone interact. energy: 0.950 local terms energy: -150.453254 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -39.115 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: 293 Temperature: 0.950000 Total energy: -454.107290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.107290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.107290 (E_RNA) where: Base-Base interactions energy: -307.182 where: short stacking energy: -133.671 Base-Backbone interact. energy: -0.259 local terms energy: -146.666909 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -39.858 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: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -419.416359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.416359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.416359 (E_RNA) where: Base-Base interactions energy: -286.845 where: short stacking energy: -128.137 Base-Backbone interact. energy: -0.114 local terms energy: -132.456875 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -31.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -379.126051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.126051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.126051 (E_RNA) where: Base-Base interactions energy: -257.406 where: short stacking energy: -109.958 Base-Backbone interact. energy: -0.144 local terms energy: -121.575944 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -29.284 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: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -425.672766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.672766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.672766 (E_RNA) where: Base-Base interactions energy: -278.919 where: short stacking energy: -123.729 Base-Backbone interact. energy: -0.667 local terms energy: -146.086877 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -37.452 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: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -345.204152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.204152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.204152 (E_RNA) where: Base-Base interactions energy: -223.002 where: short stacking energy: -91.992 Base-Backbone interact. energy: 1.319 local terms energy: -123.520698 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -25.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -318.126698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.126698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.126698 (E_RNA) where: Base-Base interactions energy: -203.395 where: short stacking energy: -108.256 Base-Backbone interact. energy: -0.434 local terms energy: -114.297240 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -25.457 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: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -308.923223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.923223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.923223 (E_RNA) where: Base-Base interactions energy: -199.682 where: short stacking energy: -94.954 Base-Backbone interact. energy: -0.330 local terms energy: -108.910454 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -23.951 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: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -212.437750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.437750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.437750 (E_RNA) where: Base-Base interactions energy: -118.933 where: short stacking energy: -64.697 Base-Backbone interact. energy: -0.325 local terms energy: -93.180332 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -14.976 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: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -144.467028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.467028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.467028 (E_RNA) where: Base-Base interactions energy: -75.561 where: short stacking energy: -41.562 Base-Backbone interact. energy: 0.600 local terms energy: -69.505417 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: 1.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -485.277751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.277751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.277751 (E_RNA) where: Base-Base interactions energy: -332.633 where: short stacking energy: -154.504 Base-Backbone interact. energy: -0.654 local terms energy: -151.991227 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -41.970 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: 294 Temperature: 0.950000 Total energy: -455.558908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.558908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.558908 (E_RNA) where: Base-Base interactions energy: -303.612 where: short stacking energy: -140.480 Base-Backbone interact. energy: -0.102 local terms energy: -151.844542 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -42.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -432.735158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.735158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.735158 (E_RNA) where: Base-Base interactions energy: -302.379 where: short stacking energy: -140.975 Base-Backbone interact. energy: -0.447 local terms energy: -129.909649 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -33.535 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: 294 Temperature: 1.050000 Total energy: -388.782242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.782242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.782242 (E_RNA) where: Base-Base interactions energy: -263.237 where: short stacking energy: -128.982 Base-Backbone interact. energy: -0.353 local terms energy: -125.192617 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -30.514 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: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -413.334894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.334894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.334894 (E_RNA) where: Base-Base interactions energy: -287.018 where: short stacking energy: -129.174 Base-Backbone interact. energy: -0.214 local terms energy: -126.102930 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -32.518 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: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -343.913559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.913559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.913559 (E_RNA) where: Base-Base interactions energy: -217.809 where: short stacking energy: -109.231 Base-Backbone interact. energy: -0.039 local terms energy: -126.065437 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -16.499 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: 7, replica: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -321.684511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.684511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.684511 (E_RNA) where: Base-Base interactions energy: -195.450 where: short stacking energy: -102.287 Base-Backbone interact. energy: 1.299 local terms energy: -127.532653 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -27.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -289.435920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.435920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.435920 (E_RNA) where: Base-Base interactions energy: -179.791 where: short stacking energy: -84.230 Base-Backbone interact. energy: 0.160 local terms energy: -109.804826 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -11.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -219.622367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.622367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.622367 (E_RNA) where: Base-Base interactions energy: -120.092 where: short stacking energy: -65.594 Base-Backbone interact. energy: -0.926 local terms energy: -98.603919 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -10.713 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: 294 Temperature: 1.350000 Total energy: -133.585616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.585616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.585616 (E_RNA) where: Base-Base interactions energy: -62.473 where: short stacking energy: -55.187 Base-Backbone interact. energy: -0.476 local terms energy: -70.636613 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -5.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -466.145883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.145883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.145883 (E_RNA) where: Base-Base interactions energy: -320.317 where: short stacking energy: -141.348 Base-Backbone interact. energy: -0.022 local terms energy: -145.806537 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -41.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -445.723605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.723605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.723605 (E_RNA) where: Base-Base interactions energy: -302.623 where: short stacking energy: -132.695 Base-Backbone interact. energy: -0.303 local terms energy: -142.797521 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -440.208379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.208379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.208379 (E_RNA) where: Base-Base interactions energy: -300.512 where: short stacking energy: -141.279 Base-Backbone interact. energy: -0.097 local terms energy: -139.599480 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -34.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -418.064054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.064054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.064054 (E_RNA) where: Base-Base interactions energy: -276.656 where: short stacking energy: -141.281 Base-Backbone interact. energy: -2.172 local terms energy: -139.236555 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -17.238 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: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -368.311371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.311371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.311371 (E_RNA) where: Base-Base interactions energy: -243.712 where: short stacking energy: -114.002 Base-Backbone interact. energy: -0.462 local terms energy: -124.136604 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -326.179476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.179476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.179476 (E_RNA) where: Base-Base interactions energy: -200.532 where: short stacking energy: -105.635 Base-Backbone interact. energy: -0.733 local terms energy: -124.913927 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -29.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -323.111574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.111574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.111574 (E_RNA) where: Base-Base interactions energy: -208.840 where: short stacking energy: -99.445 Base-Backbone interact. energy: -0.007 local terms energy: -114.264121 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -26.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -282.682871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.682871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.682871 (E_RNA) where: Base-Base interactions energy: -176.860 where: short stacking energy: -78.567 Base-Backbone interact. energy: -0.595 local terms energy: -105.228441 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -20.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -198.526477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.526477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.526477 (E_RNA) where: Base-Base interactions energy: -106.438 where: short stacking energy: -56.667 Base-Backbone interact. energy: -0.410 local terms energy: -91.678112 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -17.257 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: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -133.845128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.845128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.845128 (E_RNA) where: Base-Base interactions energy: -55.683 where: short stacking energy: -40.033 Base-Backbone interact. energy: 2.035 local terms energy: -80.197135 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -5.200 tors. eta vs tors. theta energy: 0.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -488.420442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.420442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.420442 (E_RNA) where: Base-Base interactions energy: -331.147 where: short stacking energy: -162.788 Base-Backbone interact. energy: -0.348 local terms energy: -156.924703 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -20.729 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: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -438.329122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.329122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.329122 (E_RNA) where: Base-Base interactions energy: -299.114 where: short stacking energy: -138.793 Base-Backbone interact. energy: 0.418 local terms energy: -139.633592 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -38.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -440.016866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.016866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.016866 (E_RNA) where: Base-Base interactions energy: -292.093 where: short stacking energy: -132.300 Base-Backbone interact. energy: -0.983 local terms energy: -146.940621 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -41.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -425.745319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.745319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.745319 (E_RNA) where: Base-Base interactions energy: -286.012 where: short stacking energy: -126.844 Base-Backbone interact. energy: -0.011 local terms energy: -139.722914 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -35.289 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: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -372.948049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.948049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.948049 (E_RNA) where: Base-Base interactions energy: -244.363 where: short stacking energy: -118.603 Base-Backbone interact. energy: 0.287 local terms energy: -128.872182 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -31.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -362.946483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.946483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.946483 (E_RNA) where: Base-Base interactions energy: -237.276 where: short stacking energy: -116.381 Base-Backbone interact. energy: 1.285 local terms energy: -126.955262 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -13.491 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -33.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -319.996440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.996440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.996440 (E_RNA) where: Base-Base interactions energy: -197.195 where: short stacking energy: -98.088 Base-Backbone interact. energy: -0.121 local terms energy: -122.680692 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -21.614 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: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -268.591401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.591401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.591401 (E_RNA) where: Base-Base interactions energy: -166.953 where: short stacking energy: -81.278 Base-Backbone interact. energy: -0.808 local terms energy: -100.830206 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -14.445 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: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -202.138097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.138097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.138097 (E_RNA) where: Base-Base interactions energy: -116.948 where: short stacking energy: -62.592 Base-Backbone interact. energy: 0.695 local terms energy: -85.884956 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: 0.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -122.426790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.426790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.426790 (E_RNA) where: Base-Base interactions energy: -38.270 where: short stacking energy: -38.270 Base-Backbone interact. energy: 1.941 local terms energy: -86.098374 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: 1.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -469.545694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.545694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.545694 (E_RNA) where: Base-Base interactions energy: -322.013 where: short stacking energy: -140.030 Base-Backbone interact. energy: -0.121 local terms energy: -147.411881 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -39.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -457.428585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.428585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.428585 (E_RNA) where: Base-Base interactions energy: -309.356 where: short stacking energy: -144.782 Base-Backbone interact. energy: 0.276 local terms energy: -148.349223 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -42.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -423.069280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.069280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.069280 (E_RNA) where: Base-Base interactions energy: -298.318 where: short stacking energy: -140.914 Base-Backbone interact. energy: 1.299 local terms energy: -126.049462 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -29.221 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: 297 Temperature: 1.050000 Total energy: -440.277312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.277312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.277312 (E_RNA) where: Base-Base interactions energy: -291.943 where: short stacking energy: -130.159 Base-Backbone interact. energy: -0.285 local terms energy: -148.049647 where: bonds (distance) C4'-P energy: -34.557 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -18.557 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: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -363.448839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.448839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.448839 (E_RNA) where: Base-Base interactions energy: -240.535 where: short stacking energy: -112.144 Base-Backbone interact. energy: -0.433 local terms energy: -122.481102 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -28.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -348.400141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.400141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.400141 (E_RNA) where: Base-Base interactions energy: -216.022 where: short stacking energy: -92.078 Base-Backbone interact. energy: -0.282 local terms energy: -132.096926 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -26.698 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: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -338.746110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.746110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.746110 (E_RNA) where: Base-Base interactions energy: -221.271 where: short stacking energy: -93.293 Base-Backbone interact. energy: -0.226 local terms energy: -117.248961 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -19.690 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: 8, replica: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -243.604678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.604678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.604678 (E_RNA) where: Base-Base interactions energy: -135.748 where: short stacking energy: -71.518 Base-Backbone interact. energy: -0.362 local terms energy: -107.494529 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -16.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -210.302267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.302267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.302267 (E_RNA) where: Base-Base interactions energy: -119.859 where: short stacking energy: -58.902 Base-Backbone interact. energy: -0.252 local terms energy: -90.191035 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -3.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -171.257084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.257084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.257084 (E_RNA) where: Base-Base interactions energy: -89.726 where: short stacking energy: -46.789 Base-Backbone interact. energy: 0.881 local terms energy: -82.411221 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -7.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -461.920009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.920009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.920009 (E_RNA) where: Base-Base interactions energy: -318.862 where: short stacking energy: -137.076 Base-Backbone interact. energy: -0.086 local terms energy: -142.971272 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -19.468 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: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -455.883936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.883936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.883936 (E_RNA) where: Base-Base interactions energy: -317.164 where: short stacking energy: -137.875 Base-Backbone interact. energy: -0.958 local terms energy: -137.762019 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -12.888 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: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -445.785463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.785463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.785463 (E_RNA) where: Base-Base interactions energy: -296.864 where: short stacking energy: -143.682 Base-Backbone interact. energy: -0.011 local terms energy: -148.910253 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -423.477899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.477899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.477899 (E_RNA) where: Base-Base interactions energy: -275.578 where: short stacking energy: -138.393 Base-Backbone interact. energy: -2.157 local terms energy: -145.743347 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -18.594 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: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -376.865752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.865752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.865752 (E_RNA) where: Base-Base interactions energy: -245.388 where: short stacking energy: -131.112 Base-Backbone interact. energy: -0.244 local terms energy: -131.233536 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -18.937 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: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -355.676432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.676432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.676432 (E_RNA) where: Base-Base interactions energy: -234.179 where: short stacking energy: -106.574 Base-Backbone interact. energy: -1.735 local terms energy: -119.762346 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -27.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -359.473882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.473882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.473882 (E_RNA) where: Base-Base interactions energy: -236.575 where: short stacking energy: -107.247 Base-Backbone interact. energy: -0.536 local terms energy: -122.362887 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -31.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -248.299909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.299909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.299909 (E_RNA) where: Base-Base interactions energy: -154.729 where: short stacking energy: -77.950 Base-Backbone interact. energy: -0.148 local terms energy: -93.422899 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -11.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -167.750704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.750704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.750704 (E_RNA) where: Base-Base interactions energy: -79.443 where: short stacking energy: -47.847 Base-Backbone interact. energy: -0.564 local terms energy: -87.743838 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -6.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -195.527936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.527936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.527936 (E_RNA) where: Base-Base interactions energy: -114.761 where: short stacking energy: -57.749 Base-Backbone interact. energy: 0.119 local terms energy: -80.885905 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -2.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -472.860860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.860860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.860860 (E_RNA) where: Base-Base interactions energy: -319.021 where: short stacking energy: -136.640 Base-Backbone interact. energy: -0.627 local terms energy: -153.212823 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -22.776 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: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -459.052626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.052626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.052626 (E_RNA) where: Base-Base interactions energy: -306.122 where: short stacking energy: -143.600 Base-Backbone interact. energy: -0.280 local terms energy: -152.650534 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -46.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -465.069095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.069095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.069095 (E_RNA) where: Base-Base interactions energy: -323.335 where: short stacking energy: -135.393 Base-Backbone interact. energy: -0.605 local terms energy: -141.128597 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -424.908368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.908368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.908368 (E_RNA) where: Base-Base interactions energy: -287.422 where: short stacking energy: -130.744 Base-Backbone interact. energy: -0.836 local terms energy: -136.650000 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -37.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -377.220454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.220454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.220454 (E_RNA) where: Base-Base interactions energy: -248.860 where: short stacking energy: -121.429 Base-Backbone interact. energy: 0.146 local terms energy: -128.505909 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -33.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -364.071339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.071339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.071339 (E_RNA) where: Base-Base interactions energy: -243.317 where: short stacking energy: -109.569 Base-Backbone interact. energy: 0.038 local terms energy: -120.792175 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -26.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -348.496546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.496546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.496546 (E_RNA) where: Base-Base interactions energy: -234.383 where: short stacking energy: -105.801 Base-Backbone interact. energy: 0.100 local terms energy: -114.213467 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -29.212 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: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -246.408133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.408133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.408133 (E_RNA) where: Base-Base interactions energy: -150.220 where: short stacking energy: -74.401 Base-Backbone interact. energy: -0.776 local terms energy: -95.412721 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -13.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -159.418683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.418683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.418683 (E_RNA) where: Base-Base interactions energy: -73.405 where: short stacking energy: -52.424 Base-Backbone interact. energy: -0.266 local terms energy: -85.747079 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -6.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -193.438867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.438867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.438867 (E_RNA) where: Base-Base interactions energy: -105.692 where: short stacking energy: -61.987 Base-Backbone interact. energy: 0.995 local terms energy: -88.742443 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -9.079 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: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -466.760231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.760231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.760231 (E_RNA) where: Base-Base interactions energy: -315.806 where: short stacking energy: -137.089 Base-Backbone interact. energy: -0.709 local terms energy: -150.245520 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -41.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -449.465751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.465751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.465751 (E_RNA) where: Base-Base interactions energy: -302.991 where: short stacking energy: -129.477 Base-Backbone interact. energy: -0.199 local terms energy: -146.276151 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -459.484082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.484082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.484082 (E_RNA) where: Base-Base interactions energy: -306.657 where: short stacking energy: -140.530 Base-Backbone interact. energy: -0.257 local terms energy: -152.570359 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -41.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -412.904690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.904690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.904690 (E_RNA) where: Base-Base interactions energy: -277.761 where: short stacking energy: -111.417 Base-Backbone interact. energy: -0.066 local terms energy: -135.077540 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -32.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -373.308364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.308364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.308364 (E_RNA) where: Base-Base interactions energy: -258.659 where: short stacking energy: -111.705 Base-Backbone interact. energy: -0.305 local terms energy: -114.343487 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -24.409 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: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -378.660999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.660999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.660999 (E_RNA) where: Base-Base interactions energy: -250.228 where: short stacking energy: -131.543 Base-Backbone interact. energy: -1.058 local terms energy: -127.374609 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -347.640941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.640941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.640941 (E_RNA) where: Base-Base interactions energy: -224.090 where: short stacking energy: -106.518 Base-Backbone interact. energy: -0.277 local terms energy: -123.274287 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -31.776 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: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -277.002594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.002594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.002594 (E_RNA) where: Base-Base interactions energy: -176.451 where: short stacking energy: -75.873 Base-Backbone interact. energy: -0.407 local terms energy: -100.144889 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -11.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -190.779867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.779867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.779867 (E_RNA) where: Base-Base interactions energy: -100.761 where: short stacking energy: -54.743 Base-Backbone interact. energy: -0.156 local terms energy: -89.862762 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -0.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -127.907744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.907744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.907744 (E_RNA) where: Base-Base interactions energy: -49.596 where: short stacking energy: -31.053 Base-Backbone interact. energy: -2.048 local terms energy: -76.263744 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: 6.543 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: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -482.445079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.445079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.445079 (E_RNA) where: Base-Base interactions energy: -330.139 where: short stacking energy: -132.496 Base-Backbone interact. energy: -0.511 local terms energy: -151.795484 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -40.519 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: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -462.359250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.359250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.359250 (E_RNA) where: Base-Base interactions energy: -309.437 where: short stacking energy: -140.922 Base-Backbone interact. energy: -1.017 local terms energy: -151.904548 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -437.256944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.256944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.256944 (E_RNA) where: Base-Base interactions energy: -305.019 where: short stacking energy: -132.476 Base-Backbone interact. energy: 2.721 local terms energy: -134.959574 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -40.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -419.706630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.706630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.706630 (E_RNA) where: Base-Base interactions energy: -290.313 where: short stacking energy: -132.143 Base-Backbone interact. energy: -0.290 local terms energy: -129.103427 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -38.589 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: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -378.273807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.273807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.273807 (E_RNA) where: Base-Base interactions energy: -255.989 where: short stacking energy: -113.567 Base-Backbone interact. energy: -0.615 local terms energy: -121.669494 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -23.994 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: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -325.481196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.481196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.481196 (E_RNA) where: Base-Base interactions energy: -213.953 where: short stacking energy: -104.116 Base-Backbone interact. energy: -0.594 local terms energy: -110.934085 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -10.977 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: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -358.732034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.732034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.732034 (E_RNA) where: Base-Base interactions energy: -239.344 where: short stacking energy: -114.941 Base-Backbone interact. energy: 0.523 local terms energy: -119.910744 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -32.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -262.750817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.750817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.750817 (E_RNA) where: Base-Base interactions energy: -159.800 where: short stacking energy: -74.391 Base-Backbone interact. energy: -1.140 local terms energy: -101.810749 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -13.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -196.874139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.874139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.874139 (E_RNA) where: Base-Base interactions energy: -108.277 where: short stacking energy: -59.060 Base-Backbone interact. energy: -0.259 local terms energy: -88.337754 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -5.541 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: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -140.891945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.891945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.891945 (E_RNA) where: Base-Base interactions energy: -49.334 where: short stacking energy: -48.654 Base-Backbone interact. energy: -0.174 local terms energy: -91.384221 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -2.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -467.706540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.706540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.706540 (E_RNA) where: Base-Base interactions energy: -326.499 where: short stacking energy: -146.833 Base-Backbone interact. energy: -0.453 local terms energy: -140.754387 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -41.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -453.893866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.893866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.893866 (E_RNA) where: Base-Base interactions energy: -304.073 where: short stacking energy: -132.677 Base-Backbone interact. energy: -0.098 local terms energy: -149.722986 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -37.929 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: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -425.808813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.808813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.808813 (E_RNA) where: Base-Base interactions energy: -290.303 where: short stacking energy: -130.186 Base-Backbone interact. energy: -0.872 local terms energy: -134.633766 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -37.876 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: 302 Temperature: 1.050000 Total energy: -423.245077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.245077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.245077 (E_RNA) where: Base-Base interactions energy: -287.058 where: short stacking energy: -134.840 Base-Backbone interact. energy: 1.907 local terms energy: -138.094335 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -16.690 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: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -363.625084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.625084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.625084 (E_RNA) where: Base-Base interactions energy: -246.157 where: short stacking energy: -112.719 Base-Backbone interact. energy: -1.577 local terms energy: -115.891042 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -29.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -323.835271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.835271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.835271 (E_RNA) where: Base-Base interactions energy: -205.436 where: short stacking energy: -91.505 Base-Backbone interact. energy: -0.252 local terms energy: -118.147661 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -27.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -321.726989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.726989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.726989 (E_RNA) where: Base-Base interactions energy: -188.316 where: short stacking energy: -100.082 Base-Backbone interact. energy: -1.102 local terms energy: -132.309245 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -15.452 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: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -315.021338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.021338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.021338 (E_RNA) where: Base-Base interactions energy: -191.968 where: short stacking energy: -84.882 Base-Backbone interact. energy: 1.360 local terms energy: -124.413422 where: bonds (distance) C4'-P energy: -32.347 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -18.615 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: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -223.436417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.436417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.436417 (E_RNA) where: Base-Base interactions energy: -134.694 where: short stacking energy: -65.701 Base-Backbone interact. energy: 1.788 local terms energy: -90.530759 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -9.751 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: 302 Temperature: 1.350000 Total energy: -125.462206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.462206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.462206 (E_RNA) where: Base-Base interactions energy: -41.608 where: short stacking energy: -31.677 Base-Backbone interact. energy: 1.453 local terms energy: -85.308005 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -7.595 tors. eta vs tors. theta energy: -0.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -466.207049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.207049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.207049 (E_RNA) where: Base-Base interactions energy: -320.110 where: short stacking energy: -136.582 Base-Backbone interact. energy: -1.051 local terms energy: -145.045789 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -37.203 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: 2, replica: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -441.670717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.670717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.670717 (E_RNA) where: Base-Base interactions energy: -302.638 where: short stacking energy: -129.314 Base-Backbone interact. energy: -1.156 local terms energy: -137.876848 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -33.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -466.587721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.587721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.587721 (E_RNA) where: Base-Base interactions energy: -308.915 where: short stacking energy: -133.786 Base-Backbone interact. energy: -0.153 local terms energy: -157.519730 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -39.319 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: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -373.049886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.049886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.049886 (E_RNA) where: Base-Base interactions energy: -242.003 where: short stacking energy: -122.107 Base-Backbone interact. energy: 0.861 local terms energy: -131.907815 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -416.059121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.059121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.059121 (E_RNA) where: Base-Base interactions energy: -279.887 where: short stacking energy: -131.295 Base-Backbone interact. energy: -0.269 local terms energy: -135.903396 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -39.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -322.418999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.418999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.418999 (E_RNA) where: Base-Base interactions energy: -210.443 where: short stacking energy: -95.108 Base-Backbone interact. energy: 0.432 local terms energy: -112.408533 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -26.332 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: 7, replica: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -273.916344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.916344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.916344 (E_RNA) where: Base-Base interactions energy: -171.077 where: short stacking energy: -90.346 Base-Backbone interact. energy: -0.708 local terms energy: -102.131643 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -18.066 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: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -304.417734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.417734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.417734 (E_RNA) where: Base-Base interactions energy: -185.743 where: short stacking energy: -92.409 Base-Backbone interact. energy: -0.273 local terms energy: -118.402275 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -25.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -229.996204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.996204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.996204 (E_RNA) where: Base-Base interactions energy: -136.097 where: short stacking energy: -74.102 Base-Backbone interact. energy: -0.881 local terms energy: -93.018504 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -13.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -149.021390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.021390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.021390 (E_RNA) where: Base-Base interactions energy: -57.969 where: short stacking energy: -48.536 Base-Backbone interact. energy: -0.217 local terms energy: -90.835263 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -6.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -467.387287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.387287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.387287 (E_RNA) where: Base-Base interactions energy: -328.534 where: short stacking energy: -136.161 Base-Backbone interact. energy: -0.115 local terms energy: -138.738262 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -39.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -446.996026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.996026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.996026 (E_RNA) where: Base-Base interactions energy: -308.448 where: short stacking energy: -133.780 Base-Backbone interact. energy: -0.155 local terms energy: -138.392708 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -370.289548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.289548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.289548 (E_RNA) where: Base-Base interactions energy: -243.022 where: short stacking energy: -112.626 Base-Backbone interact. energy: -0.221 local terms energy: -127.046983 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -27.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -437.787205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.787205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.787205 (E_RNA) where: Base-Base interactions energy: -297.882 where: short stacking energy: -130.565 Base-Backbone interact. energy: -0.113 local terms energy: -139.792265 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -34.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -419.768762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.768762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.768762 (E_RNA) where: Base-Base interactions energy: -280.081 where: short stacking energy: -124.610 Base-Backbone interact. energy: -0.041 local terms energy: -139.647036 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -36.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -356.591062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.591062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.591062 (E_RNA) where: Base-Base interactions energy: -238.121 where: short stacking energy: -92.700 Base-Backbone interact. energy: 0.011 local terms energy: -118.481152 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -24.851 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: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -312.909439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.909439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.909439 (E_RNA) where: Base-Base interactions energy: -189.600 where: short stacking energy: -84.332 Base-Backbone interact. energy: -0.053 local terms energy: -123.256459 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -23.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -246.617044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.617044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.617044 (E_RNA) where: Base-Base interactions energy: -156.690 where: short stacking energy: -72.864 Base-Backbone interact. energy: 2.365 local terms energy: -92.291801 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -2.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -248.595696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.595696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.595696 (E_RNA) where: Base-Base interactions energy: -163.196 where: short stacking energy: -72.017 Base-Backbone interact. energy: -0.693 local terms energy: -84.706980 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -11.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -143.624012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.624012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.624012 (E_RNA) where: Base-Base interactions energy: -61.673 where: short stacking energy: -38.613 Base-Backbone interact. energy: 0.835 local terms energy: -82.785886 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -6.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -469.881605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.881605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.881605 (E_RNA) where: Base-Base interactions energy: -316.875 where: short stacking energy: -135.225 Base-Backbone interact. energy: -0.888 local terms energy: -152.118228 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -40.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -459.709548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.709548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.709548 (E_RNA) where: Base-Base interactions energy: -313.210 where: short stacking energy: -145.077 Base-Backbone interact. energy: 1.511 local terms energy: -148.011207 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -37.370 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: 305 Temperature: 1.000000 Total energy: -395.596075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.596075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.596075 (E_RNA) where: Base-Base interactions energy: -262.781 where: short stacking energy: -127.658 Base-Backbone interact. energy: -0.053 local terms energy: -132.762278 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -19.642 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: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -442.059511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.059511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.059511 (E_RNA) where: Base-Base interactions energy: -304.519 where: short stacking energy: -136.097 Base-Backbone interact. energy: -0.203 local terms energy: -137.337696 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -437.220263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.220263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.220263 (E_RNA) where: Base-Base interactions energy: -299.122 where: short stacking energy: -140.148 Base-Backbone interact. energy: -0.603 local terms energy: -137.494983 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -39.186 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: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -374.983137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.983137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.983137 (E_RNA) where: Base-Base interactions energy: -256.554 where: short stacking energy: -112.964 Base-Backbone interact. energy: -0.505 local terms energy: -117.924301 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -25.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -316.758481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.758481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.758481 (E_RNA) where: Base-Base interactions energy: -216.394 where: short stacking energy: -100.117 Base-Backbone interact. energy: -1.369 local terms energy: -98.995278 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -20.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -277.615750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.615750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.615750 (E_RNA) where: Base-Base interactions energy: -169.707 where: short stacking energy: -87.641 Base-Backbone interact. energy: -0.479 local terms energy: -107.429123 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -18.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -277.801436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.801436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.801436 (E_RNA) where: Base-Base interactions energy: -172.950 where: short stacking energy: -83.224 Base-Backbone interact. energy: -0.448 local terms energy: -104.403302 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -17.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -123.239350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.239350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.239350 (E_RNA) where: Base-Base interactions energy: -49.134 where: short stacking energy: -26.995 Base-Backbone interact. energy: -1.298 local terms energy: -72.807247 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: 5.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -477.064054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.064054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.064054 (E_RNA) where: Base-Base interactions energy: -324.232 where: short stacking energy: -138.164 Base-Backbone interact. energy: -0.495 local terms energy: -152.337370 where: bonds (distance) C4'-P energy: -31.929 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -453.565232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.565232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.565232 (E_RNA) where: Base-Base interactions energy: -321.195 where: short stacking energy: -145.069 Base-Backbone interact. energy: -0.265 local terms energy: -132.105227 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -35.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -441.469940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.469940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.469940 (E_RNA) where: Base-Base interactions energy: -297.699 where: short stacking energy: -124.600 Base-Backbone interact. energy: -0.636 local terms energy: -143.135272 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -31.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -394.431038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.431038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.431038 (E_RNA) where: Base-Base interactions energy: -259.978 where: short stacking energy: -121.319 Base-Backbone interact. energy: 0.066 local terms energy: -134.519519 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -33.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -423.013930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.013930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.013930 (E_RNA) where: Base-Base interactions energy: -281.332 where: short stacking energy: -129.678 Base-Backbone interact. energy: -0.003 local terms energy: -141.678897 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -19.010 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: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -368.410940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.410940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.410940 (E_RNA) where: Base-Base interactions energy: -260.999 where: short stacking energy: -107.022 Base-Backbone interact. energy: -0.247 local terms energy: -107.165006 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -20.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -306.265724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.265724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.265724 (E_RNA) where: Base-Base interactions energy: -189.738 where: short stacking energy: -96.759 Base-Backbone interact. energy: -1.042 local terms energy: -115.484939 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -25.053 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: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -259.736260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.736260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.736260 (E_RNA) where: Base-Base interactions energy: -155.737 where: short stacking energy: -79.279 Base-Backbone interact. energy: -0.268 local terms energy: -103.730871 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -18.282 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: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -283.123382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.123382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.123382 (E_RNA) where: Base-Base interactions energy: -169.503 where: short stacking energy: -93.441 Base-Backbone interact. energy: 2.292 local terms energy: -115.911681 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -28.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -128.714578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.714578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.714578 (E_RNA) where: Base-Base interactions energy: -43.274 where: short stacking energy: -35.520 Base-Backbone interact. energy: -0.234 local terms energy: -85.206415 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -13.180 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: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -479.781777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.781777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.781777 (E_RNA) where: Base-Base interactions energy: -326.055 where: short stacking energy: -139.900 Base-Backbone interact. energy: -2.017 local terms energy: -151.709333 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -39.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -452.010182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.010182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.010182 (E_RNA) where: Base-Base interactions energy: -303.858 where: short stacking energy: -122.364 Base-Backbone interact. energy: 0.077 local terms energy: -148.229020 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -35.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -444.376765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.376765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.376765 (E_RNA) where: Base-Base interactions energy: -308.579 where: short stacking energy: -139.899 Base-Backbone interact. energy: -0.167 local terms energy: -135.631004 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -32.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -429.464118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.464118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.464118 (E_RNA) where: Base-Base interactions energy: -291.073 where: short stacking energy: -135.476 Base-Backbone interact. energy: 1.322 local terms energy: -139.712793 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -37.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -393.871723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.871723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.871723 (E_RNA) where: Base-Base interactions energy: -266.693 where: short stacking energy: -127.429 Base-Backbone interact. energy: -0.043 local terms energy: -127.135475 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -36.759 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: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -377.208557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.208557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.208557 (E_RNA) where: Base-Base interactions energy: -256.041 where: short stacking energy: -108.916 Base-Backbone interact. energy: -0.965 local terms energy: -120.203092 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -26.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -300.831640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.831640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.831640 (E_RNA) where: Base-Base interactions energy: -194.000 where: short stacking energy: -82.832 Base-Backbone interact. energy: 1.461 local terms energy: -108.292704 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -18.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -276.214320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.214320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.214320 (E_RNA) where: Base-Base interactions energy: -162.575 where: short stacking energy: -81.272 Base-Backbone interact. energy: -0.187 local terms energy: -113.452624 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -19.583 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: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -220.863625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.863625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.863625 (E_RNA) where: Base-Base interactions energy: -133.696 where: short stacking energy: -68.244 Base-Backbone interact. energy: -0.278 local terms energy: -86.890263 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -17.587 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: 307 Temperature: 1.350000 Total energy: -121.081193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.081193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.081193 (E_RNA) where: Base-Base interactions energy: -28.713 where: short stacking energy: -24.792 Base-Backbone interact. energy: -0.201 local terms energy: -92.167358 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: 0.518 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: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -472.152725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.152725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.152725 (E_RNA) where: Base-Base interactions energy: -325.540 where: short stacking energy: -135.632 Base-Backbone interact. energy: -0.487 local terms energy: -146.125715 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -44.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -448.590130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.590130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.590130 (E_RNA) where: Base-Base interactions energy: -307.287 where: short stacking energy: -130.014 Base-Backbone interact. energy: -0.256 local terms energy: -141.047060 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -18.973 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: 3, replica: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -452.143059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.143059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.143059 (E_RNA) where: Base-Base interactions energy: -307.781 where: short stacking energy: -137.254 Base-Backbone interact. energy: -0.161 local terms energy: -144.201637 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -431.909274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.909274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.909274 (E_RNA) where: Base-Base interactions energy: -293.409 where: short stacking energy: -127.569 Base-Backbone interact. energy: -1.316 local terms energy: -137.184228 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -396.958396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.958396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.958396 (E_RNA) where: Base-Base interactions energy: -272.695 where: short stacking energy: -115.109 Base-Backbone interact. energy: -0.972 local terms energy: -123.291755 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -24.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -356.167639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.167639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.167639 (E_RNA) where: Base-Base interactions energy: -229.478 where: short stacking energy: -97.797 Base-Backbone interact. energy: -0.094 local terms energy: -126.596036 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -27.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -313.630811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.630811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.630811 (E_RNA) where: Base-Base interactions energy: -197.487 where: short stacking energy: -83.966 Base-Backbone interact. energy: -0.813 local terms energy: -115.330794 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -16.270 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: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -269.457770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.457770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.457770 (E_RNA) where: Base-Base interactions energy: -180.018 where: short stacking energy: -79.220 Base-Backbone interact. energy: -0.285 local terms energy: -89.154970 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -11.546 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: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -217.999025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.999025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.999025 (E_RNA) where: Base-Base interactions energy: -123.411 where: short stacking energy: -67.777 Base-Backbone interact. energy: -0.838 local terms energy: -93.750716 where: bonds (distance) C4'-P energy: -8.508 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -12.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -118.486008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.486008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.486008 (E_RNA) where: Base-Base interactions energy: -42.246 where: short stacking energy: -37.487 Base-Backbone interact. energy: -0.201 local terms energy: -76.038762 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -2.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -467.023495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.023495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.023495 (E_RNA) where: Base-Base interactions energy: -310.943 where: short stacking energy: -142.792 Base-Backbone interact. energy: 0.244 local terms energy: -156.324825 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -42.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -452.346819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.346819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.346819 (E_RNA) where: Base-Base interactions energy: -312.501 where: short stacking energy: -128.155 Base-Backbone interact. energy: -2.007 local terms energy: -137.838903 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -17.255 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: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -429.718536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.718536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.718536 (E_RNA) where: Base-Base interactions energy: -299.455 where: short stacking energy: -132.405 Base-Backbone interact. energy: -0.645 local terms energy: -129.617989 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -33.739 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: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -425.413995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.413995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.413995 (E_RNA) where: Base-Base interactions energy: -283.902 where: short stacking energy: -130.750 Base-Backbone interact. energy: -0.072 local terms energy: -141.440930 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -38.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -401.830664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.830664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.830664 (E_RNA) where: Base-Base interactions energy: -281.823 where: short stacking energy: -109.645 Base-Backbone interact. energy: 0.157 local terms energy: -120.164448 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -28.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -330.434301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.434301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.434301 (E_RNA) where: Base-Base interactions energy: -213.230 where: short stacking energy: -102.363 Base-Backbone interact. energy: -0.797 local terms energy: -116.407161 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -25.001 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: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -345.785531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.785531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.785531 (E_RNA) where: Base-Base interactions energy: -242.164 where: short stacking energy: -101.519 Base-Backbone interact. energy: -0.417 local terms energy: -103.204314 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -29.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -255.636991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.636991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.636991 (E_RNA) where: Base-Base interactions energy: -160.474 where: short stacking energy: -72.837 Base-Backbone interact. energy: -1.070 local terms energy: -94.092779 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -10.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -220.006334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.006334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.006334 (E_RNA) where: Base-Base interactions energy: -128.258 where: short stacking energy: -67.787 Base-Backbone interact. energy: -0.269 local terms energy: -91.478895 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -10.825 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: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -137.386033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.386033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.386033 (E_RNA) where: Base-Base interactions energy: -51.677 where: short stacking energy: -41.399 Base-Backbone interact. energy: -1.086 local terms energy: -84.623535 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -3.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -470.262590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.262590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.262590 (E_RNA) where: Base-Base interactions energy: -327.930 where: short stacking energy: -149.612 Base-Backbone interact. energy: -0.178 local terms energy: -142.153990 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -44.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -438.238896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.238896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.238896 (E_RNA) where: Base-Base interactions energy: -305.046 where: short stacking energy: -125.197 Base-Backbone interact. energy: -0.317 local terms energy: -132.875457 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -446.687357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.687357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.687357 (E_RNA) where: Base-Base interactions energy: -293.531 where: short stacking energy: -131.538 Base-Backbone interact. energy: -0.222 local terms energy: -152.934852 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -21.485 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: 4, replica: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -425.833388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.833388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.833388 (E_RNA) where: Base-Base interactions energy: -290.829 where: short stacking energy: -128.962 Base-Backbone interact. energy: -0.051 local terms energy: -134.953699 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -38.677 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: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -402.187310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.187310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.187310 (E_RNA) where: Base-Base interactions energy: -277.481 where: short stacking energy: -120.049 Base-Backbone interact. energy: -0.574 local terms energy: -124.132934 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -29.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -315.232320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.232320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.232320 (E_RNA) where: Base-Base interactions energy: -200.752 where: short stacking energy: -95.638 Base-Backbone interact. energy: -0.191 local terms energy: -114.290120 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -24.744 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: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -346.994278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.994278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.994278 (E_RNA) where: Base-Base interactions energy: -241.309 where: short stacking energy: -104.299 Base-Backbone interact. energy: 0.058 local terms energy: -105.743618 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -24.011 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: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -273.048520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.048520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.048520 (E_RNA) where: Base-Base interactions energy: -176.038 where: short stacking energy: -85.708 Base-Backbone interact. energy: -0.072 local terms energy: -96.939071 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -13.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -227.381003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.381003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.381003 (E_RNA) where: Base-Base interactions energy: -139.106 where: short stacking energy: -75.888 Base-Backbone interact. energy: -0.248 local terms energy: -88.027752 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -18.137 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: 310 Temperature: 1.350000 Total energy: -132.136283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.136283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.136283 (E_RNA) where: Base-Base interactions energy: -47.171 where: short stacking energy: -46.529 Base-Backbone interact. energy: -0.247 local terms energy: -84.718805 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: 0.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -474.173987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.173987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.173987 (E_RNA) where: Base-Base interactions energy: -330.972 where: short stacking energy: -141.845 Base-Backbone interact. energy: 1.404 local terms energy: -144.605201 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -39.329 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: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -440.397220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.397220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.397220 (E_RNA) where: Base-Base interactions energy: -304.521 where: short stacking energy: -133.095 Base-Backbone interact. energy: -0.229 local terms energy: -135.647446 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -30.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -430.472054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.472054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.472054 (E_RNA) where: Base-Base interactions energy: -294.237 where: short stacking energy: -131.915 Base-Backbone interact. energy: 1.231 local terms energy: -137.465993 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -435.849986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.849986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.849986 (E_RNA) where: Base-Base interactions energy: -303.065 where: short stacking energy: -137.693 Base-Backbone interact. energy: -0.041 local terms energy: -132.743966 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -42.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -414.229673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.229673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.229673 (E_RNA) where: Base-Base interactions energy: -281.969 where: short stacking energy: -116.874 Base-Backbone interact. energy: 0.984 local terms energy: -133.244538 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -33.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -364.938498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.938498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.938498 (E_RNA) where: Base-Base interactions energy: -226.292 where: short stacking energy: -123.762 Base-Backbone interact. energy: -0.070 local terms energy: -138.576452 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -34.895 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: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -304.659795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.659795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.659795 (E_RNA) where: Base-Base interactions energy: -198.694 where: short stacking energy: -100.936 Base-Backbone interact. energy: -0.335 local terms energy: -105.631172 where: bonds (distance) C4'-P energy: -13.134 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -26.721 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: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -238.481200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.481200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.481200 (E_RNA) where: Base-Base interactions energy: -145.857 where: short stacking energy: -67.962 Base-Backbone interact. energy: -0.692 local terms energy: -91.932037 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -2.767 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: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -238.329875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.329875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.329875 (E_RNA) where: Base-Base interactions energy: -143.053 where: short stacking energy: -76.357 Base-Backbone interact. energy: -0.422 local terms energy: -94.854821 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -12.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -126.703035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.703035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.703035 (E_RNA) where: Base-Base interactions energy: -33.918 where: short stacking energy: -31.022 Base-Backbone interact. energy: -0.639 local terms energy: -92.146445 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: 0.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -473.003729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.003729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.003729 (E_RNA) where: Base-Base interactions energy: -322.076 where: short stacking energy: -142.798 Base-Backbone interact. energy: -0.190 local terms energy: -150.737762 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -41.363 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: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -458.941945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.941945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.941945 (E_RNA) where: Base-Base interactions energy: -313.440 where: short stacking energy: -146.178 Base-Backbone interact. energy: -0.258 local terms energy: -145.244374 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -437.686162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.686162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.686162 (E_RNA) where: Base-Base interactions energy: -303.257 where: short stacking energy: -138.252 Base-Backbone interact. energy: -0.022 local terms energy: -134.406971 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -41.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -417.218539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.218539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.218539 (E_RNA) where: Base-Base interactions energy: -281.188 where: short stacking energy: -128.887 Base-Backbone interact. energy: -0.110 local terms energy: -135.920609 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -17.816 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: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -359.629913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.629913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.629913 (E_RNA) where: Base-Base interactions energy: -238.598 where: short stacking energy: -108.154 Base-Backbone interact. energy: -0.580 local terms energy: -120.452739 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -25.584 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: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -335.346435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.346435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.346435 (E_RNA) where: Base-Base interactions energy: -216.907 where: short stacking energy: -103.977 Base-Backbone interact. energy: -0.674 local terms energy: -117.765008 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -24.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -299.349382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.349382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.349382 (E_RNA) where: Base-Base interactions energy: -182.451 where: short stacking energy: -89.097 Base-Backbone interact. energy: -0.373 local terms energy: -116.525631 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -25.339 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: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -241.025192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.025192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.025192 (E_RNA) where: Base-Base interactions energy: -142.198 where: short stacking energy: -67.973 Base-Backbone interact. energy: -0.339 local terms energy: -98.489000 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -11.052 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: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -220.649859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.649859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.649859 (E_RNA) where: Base-Base interactions energy: -137.266 where: short stacking energy: -67.747 Base-Backbone interact. energy: -0.367 local terms energy: -83.016542 where: bonds (distance) C4'-P energy: -11.386 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -17.648 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: 312 Temperature: 1.350000 Total energy: -135.213593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.213593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.213593 (E_RNA) where: Base-Base interactions energy: -50.934 where: short stacking energy: -50.032 Base-Backbone interact. energy: -0.298 local terms energy: -83.981464 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -2.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -472.861487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.861487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.861487 (E_RNA) where: Base-Base interactions energy: -326.741 where: short stacking energy: -140.368 Base-Backbone interact. energy: -0.225 local terms energy: -145.895384 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -41.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -457.912773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.912773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.912773 (E_RNA) where: Base-Base interactions energy: -320.166 where: short stacking energy: -148.691 Base-Backbone interact. energy: -1.183 local terms energy: -136.563949 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -15.118 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: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -436.036733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.036733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.036733 (E_RNA) where: Base-Base interactions energy: -290.845 where: short stacking energy: -126.244 Base-Backbone interact. energy: -0.029 local terms energy: -145.162776 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -43.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -356.093019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.093019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.093019 (E_RNA) where: Base-Base interactions energy: -242.813 where: short stacking energy: -111.690 Base-Backbone interact. energy: -0.323 local terms energy: -112.957716 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -29.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -417.003842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.003842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.003842 (E_RNA) where: Base-Base interactions energy: -283.531 where: short stacking energy: -130.521 Base-Backbone interact. energy: -0.475 local terms energy: -132.998071 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -38.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -310.027597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.027597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.027597 (E_RNA) where: Base-Base interactions energy: -192.750 where: short stacking energy: -98.230 Base-Backbone interact. energy: -0.197 local terms energy: -117.081019 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -20.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -337.560676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.560676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.560676 (E_RNA) where: Base-Base interactions energy: -225.010 where: short stacking energy: -103.814 Base-Backbone interact. energy: -0.785 local terms energy: -111.766595 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -20.954 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: 8, replica: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -229.299570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.299570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.299570 (E_RNA) where: Base-Base interactions energy: -131.795 where: short stacking energy: -72.126 Base-Backbone interact. energy: -0.194 local terms energy: -97.310791 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -14.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -220.312764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.312764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.312764 (E_RNA) where: Base-Base interactions energy: -126.714 where: short stacking energy: -69.783 Base-Backbone interact. energy: 0.248 local terms energy: -93.846728 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -11.272 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: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -145.682146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.682146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.682146 (E_RNA) where: Base-Base interactions energy: -58.241 where: short stacking energy: -52.687 Base-Backbone interact. energy: -0.443 local terms energy: -86.998106 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -6.079 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: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -470.662209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.662209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.662209 (E_RNA) where: Base-Base interactions energy: -322.066 where: short stacking energy: -140.247 Base-Backbone interact. energy: -0.115 local terms energy: -148.480814 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -42.935 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: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -455.076261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.076261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.076261 (E_RNA) where: Base-Base interactions energy: -312.741 where: short stacking energy: -141.775 Base-Backbone interact. energy: -0.070 local terms energy: -142.264474 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -22.125 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: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -444.805149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.805149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.805149 (E_RNA) where: Base-Base interactions energy: -301.963 where: short stacking energy: -132.601 Base-Backbone interact. energy: -0.061 local terms energy: -142.780931 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -41.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -354.409026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.409026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.409026 (E_RNA) where: Base-Base interactions energy: -237.390 where: short stacking energy: -100.891 Base-Backbone interact. energy: -0.935 local terms energy: -116.084605 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -16.304 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: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -409.475780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.475780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.475780 (E_RNA) where: Base-Base interactions energy: -283.847 where: short stacking energy: -126.186 Base-Backbone interact. energy: -0.189 local terms energy: -125.439705 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -21.026 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: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -327.895391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.895391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.895391 (E_RNA) where: Base-Base interactions energy: -194.869 where: short stacking energy: -95.150 Base-Backbone interact. energy: -0.237 local terms energy: -132.789836 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -27.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -360.272512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.272512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.272512 (E_RNA) where: Base-Base interactions energy: -230.687 where: short stacking energy: -96.629 Base-Backbone interact. energy: -0.675 local terms energy: -128.910919 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -31.982 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: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -233.660795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.660795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.660795 (E_RNA) where: Base-Base interactions energy: -138.474 where: short stacking energy: -79.468 Base-Backbone interact. energy: 0.197 local terms energy: -95.383614 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -13.494 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -13.663 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: 314 Temperature: 1.300000 Total energy: -153.959985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.959985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.959985 (E_RNA) where: Base-Base interactions energy: -70.649 where: short stacking energy: -43.107 Base-Backbone interact. energy: -0.458 local terms energy: -82.853824 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: 5.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -204.381211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.381211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.381211 (E_RNA) where: Base-Base interactions energy: -122.212 where: short stacking energy: -68.454 Base-Backbone interact. energy: -0.123 local terms energy: -82.045556 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -10.619 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: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -472.551292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.551292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.551292 (E_RNA) where: Base-Base interactions energy: -319.605 where: short stacking energy: -142.908 Base-Backbone interact. energy: -2.035 local terms energy: -150.911326 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -43.097 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: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -453.395864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.395864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.395864 (E_RNA) where: Base-Base interactions energy: -307.856 where: short stacking energy: -145.719 Base-Backbone interact. energy: -0.112 local terms energy: -145.428140 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -40.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -438.468898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.468898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.468898 (E_RNA) where: Base-Base interactions energy: -293.572 where: short stacking energy: -126.853 Base-Backbone interact. energy: 0.501 local terms energy: -145.398353 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -35.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -437.276524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.276524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.276524 (E_RNA) where: Base-Base interactions energy: -302.074 where: short stacking energy: -133.833 Base-Backbone interact. energy: -0.213 local terms energy: -134.989372 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -20.409 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: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -345.587372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.587372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.587372 (E_RNA) where: Base-Base interactions energy: -222.253 where: short stacking energy: -91.375 Base-Backbone interact. energy: -1.262 local terms energy: -122.072467 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -21.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -382.700312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.700312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.700312 (E_RNA) where: Base-Base interactions energy: -253.975 where: short stacking energy: -107.289 Base-Backbone interact. energy: -0.014 local terms energy: -128.711214 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -14.770 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: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -320.799636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.799636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.799636 (E_RNA) where: Base-Base interactions energy: -206.762 where: short stacking energy: -92.446 Base-Backbone interact. energy: -0.017 local terms energy: -114.020834 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -34.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -245.202537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.202537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.202537 (E_RNA) where: Base-Base interactions energy: -138.932 where: short stacking energy: -71.424 Base-Backbone interact. energy: 0.296 local terms energy: -106.565637 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -14.658 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: 9, replica: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -160.556846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.556846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.556846 (E_RNA) where: Base-Base interactions energy: -76.282 where: short stacking energy: -39.607 Base-Backbone interact. energy: 0.999 local terms energy: -85.274416 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -2.769 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: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -200.698038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.698038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.698038 (E_RNA) where: Base-Base interactions energy: -117.168 where: short stacking energy: -64.452 Base-Backbone interact. energy: -0.850 local terms energy: -82.679421 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -1.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -453.070239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.070239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.070239 (E_RNA) where: Base-Base interactions energy: -311.875 where: short stacking energy: -128.977 Base-Backbone interact. energy: -0.066 local terms energy: -141.128558 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -453.587046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.587046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.587046 (E_RNA) where: Base-Base interactions energy: -311.043 where: short stacking energy: -131.292 Base-Backbone interact. energy: -0.411 local terms energy: -142.133112 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -40.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -450.126583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.126583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.126583 (E_RNA) where: Base-Base interactions energy: -304.710 where: short stacking energy: -133.414 Base-Backbone interact. energy: -0.624 local terms energy: -144.793016 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -21.577 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: 4, replica: 5 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -431.622839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.622839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.622839 (E_RNA) where: Base-Base interactions energy: -290.057 where: short stacking energy: -132.714 Base-Backbone interact. energy: -0.023 local terms energy: -141.543682 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -42.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -422.138587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.138587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.138587 (E_RNA) where: Base-Base interactions energy: -278.270 where: short stacking energy: -125.365 Base-Backbone interact. energy: -0.830 local terms energy: -143.038061 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -36.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -337.650410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.650410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.650410 (E_RNA) where: Base-Base interactions energy: -217.463 where: short stacking energy: -102.083 Base-Backbone interact. energy: -1.192 local terms energy: -118.995435 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -23.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -340.807011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.807011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.807011 (E_RNA) where: Base-Base interactions energy: -219.787 where: short stacking energy: -108.885 Base-Backbone interact. energy: -0.734 local terms energy: -120.286542 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -33.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -235.050407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.050407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.050407 (E_RNA) where: Base-Base interactions energy: -134.870 where: short stacking energy: -72.280 Base-Backbone interact. energy: 0.644 local terms energy: -100.824163 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -7.764 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: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -230.196869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.196869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.196869 (E_RNA) where: Base-Base interactions energy: -130.262 where: short stacking energy: -66.632 Base-Backbone interact. energy: -0.690 local terms energy: -99.244468 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -21.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -127.071878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.071878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.071878 (E_RNA) where: Base-Base interactions energy: -50.146 where: short stacking energy: -36.754 Base-Backbone interact. energy: -0.254 local terms energy: -76.671190 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -12.866 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -1.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -456.927034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.927034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.927034 (E_RNA) where: Base-Base interactions energy: -318.850 where: short stacking energy: -135.472 Base-Backbone interact. energy: -0.214 local terms energy: -137.863098 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -33.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -462.450823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.450823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.450823 (E_RNA) where: Base-Base interactions energy: -326.173 where: short stacking energy: -135.012 Base-Backbone interact. energy: -0.433 local terms energy: -135.844959 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -38.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -433.243266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.243266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.243266 (E_RNA) where: Base-Base interactions energy: -305.336 where: short stacking energy: -134.683 Base-Backbone interact. energy: -0.793 local terms energy: -127.113791 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -35.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -415.315589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.315589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.315589 (E_RNA) where: Base-Base interactions energy: -283.822 where: short stacking energy: -125.036 Base-Backbone interact. energy: -0.184 local terms energy: -131.309415 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -37.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -422.195714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.195714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.195714 (E_RNA) where: Base-Base interactions energy: -290.681 where: short stacking energy: -136.333 Base-Backbone interact. energy: -0.043 local terms energy: -131.471610 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -43.444 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: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -335.629690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.629690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.629690 (E_RNA) where: Base-Base interactions energy: -218.811 where: short stacking energy: -100.032 Base-Backbone interact. energy: -0.260 local terms energy: -116.558180 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -27.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -331.682226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.682226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.682226 (E_RNA) where: Base-Base interactions energy: -221.202 where: short stacking energy: -92.024 Base-Backbone interact. energy: -1.281 local terms energy: -109.199271 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -21.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -240.574334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.574334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.574334 (E_RNA) where: Base-Base interactions energy: -152.017 where: short stacking energy: -70.734 Base-Backbone interact. energy: -0.125 local terms energy: -88.432111 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -10.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -219.077262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.077262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.077262 (E_RNA) where: Base-Base interactions energy: -117.739 where: short stacking energy: -56.466 Base-Backbone interact. energy: -0.158 local terms energy: -101.180170 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -15.690 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: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -132.578680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.578680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.578680 (E_RNA) where: Base-Base interactions energy: -46.587 where: short stacking energy: -44.706 Base-Backbone interact. energy: -1.659 local terms energy: -84.332532 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: 2.242 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: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -474.392117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.392117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.392117 (E_RNA) where: Base-Base interactions energy: -322.610 where: short stacking energy: -143.464 Base-Backbone interact. energy: -0.323 local terms energy: -151.458489 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -452.317156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.317156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.317156 (E_RNA) where: Base-Base interactions energy: -305.613 where: short stacking energy: -130.291 Base-Backbone interact. energy: -0.310 local terms energy: -146.393782 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -38.874 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: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -439.066457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.066457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.066457 (E_RNA) where: Base-Base interactions energy: -296.907 where: short stacking energy: -139.043 Base-Backbone interact. energy: -0.241 local terms energy: -141.918317 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -19.532 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: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -417.483306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.483306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.483306 (E_RNA) where: Base-Base interactions energy: -276.557 where: short stacking energy: -128.721 Base-Backbone interact. energy: -0.038 local terms energy: -140.888028 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -35.260 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: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -421.960947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.960947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.960947 (E_RNA) where: Base-Base interactions energy: -287.565 where: short stacking energy: -130.716 Base-Backbone interact. energy: -0.085 local terms energy: -134.310336 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -39.212 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: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -352.222527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.222527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.222527 (E_RNA) where: Base-Base interactions energy: -224.306 where: short stacking energy: -113.358 Base-Backbone interact. energy: -0.375 local terms energy: -127.541581 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -30.613 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: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -324.118103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.118103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.118103 (E_RNA) where: Base-Base interactions energy: -196.827 where: short stacking energy: -95.668 Base-Backbone interact. energy: -1.732 local terms energy: -125.559001 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -29.650 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: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -224.349067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.349067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.349067 (E_RNA) where: Base-Base interactions energy: -136.351 where: short stacking energy: -76.268 Base-Backbone interact. energy: 2.491 local terms energy: -90.489321 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -10.324 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: 318 Temperature: 1.300000 Total energy: -233.693856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.693856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.693856 (E_RNA) where: Base-Base interactions energy: -131.926 where: short stacking energy: -64.779 Base-Backbone interact. energy: -0.325 local terms energy: -101.442642 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -9.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -143.336247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.336247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.336247 (E_RNA) where: Base-Base interactions energy: -58.683 where: short stacking energy: -34.641 Base-Backbone interact. energy: -1.166 local terms energy: -83.487118 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -8.676 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: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -475.150033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.150033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.150033 (E_RNA) where: Base-Base interactions energy: -325.236 where: short stacking energy: -138.281 Base-Backbone interact. energy: -1.849 local terms energy: -148.064405 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -453.888302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.888302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.888302 (E_RNA) where: Base-Base interactions energy: -309.671 where: short stacking energy: -141.467 Base-Backbone interact. energy: -0.004 local terms energy: -144.213954 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -41.379 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: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -440.258070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.258070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.258070 (E_RNA) where: Base-Base interactions energy: -307.280 where: short stacking energy: -135.242 Base-Backbone interact. energy: -0.179 local terms energy: -132.798962 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -16.470 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: 319 Temperature: 1.050000 Total energy: -438.943321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.943321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.943321 (E_RNA) where: Base-Base interactions energy: -296.407 where: short stacking energy: -137.490 Base-Backbone interact. energy: -0.183 local terms energy: -142.353304 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -42.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -403.566757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.566757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.566757 (E_RNA) where: Base-Base interactions energy: -267.728 where: short stacking energy: -118.718 Base-Backbone interact. energy: -0.036 local terms energy: -135.802130 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -30.065 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: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -360.552952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.552952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.552952 (E_RNA) where: Base-Base interactions energy: -231.717 where: short stacking energy: -116.616 Base-Backbone interact. energy: -0.620 local terms energy: -128.216032 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -35.779 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: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -323.276399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.276399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.276399 (E_RNA) where: Base-Base interactions energy: -211.712 where: short stacking energy: -105.088 Base-Backbone interact. energy: -0.059 local terms energy: -111.505125 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -20.541 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: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -241.900339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.900339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.900339 (E_RNA) where: Base-Base interactions energy: -127.812 where: short stacking energy: -69.561 Base-Backbone interact. energy: -0.604 local terms energy: -113.484333 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -13.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -237.501582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.501582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.501582 (E_RNA) where: Base-Base interactions energy: -129.367 where: short stacking energy: -74.672 Base-Backbone interact. energy: -0.428 local terms energy: -107.706343 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -13.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -143.738230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.738230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.738230 (E_RNA) where: Base-Base interactions energy: -61.178 where: short stacking energy: -55.181 Base-Backbone interact. energy: -0.164 local terms energy: -82.395889 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -7.577 tors. eta vs tors. theta energy: -3.679 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: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -458.896539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.896539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.896539 (E_RNA) where: Base-Base interactions energy: -308.721 where: short stacking energy: -142.432 Base-Backbone interact. energy: -0.004 local terms energy: -150.171590 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -42.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -468.952280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.952280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.952280 (E_RNA) where: Base-Base interactions energy: -318.419 where: short stacking energy: -141.040 Base-Backbone interact. energy: -0.093 local terms energy: -150.440188 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -40.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -452.106796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.106796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.106796 (E_RNA) where: Base-Base interactions energy: -300.893 where: short stacking energy: -138.452 Base-Backbone interact. energy: -0.225 local terms energy: -150.988684 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -40.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -436.703669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.703669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.703669 (E_RNA) where: Base-Base interactions energy: -293.556 where: short stacking energy: -145.557 Base-Backbone interact. energy: -0.005 local terms energy: -143.142842 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -41.286 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: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -388.414143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.414143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.414143 (E_RNA) where: Base-Base interactions energy: -260.795 where: short stacking energy: -117.840 Base-Backbone interact. energy: -0.213 local terms energy: -127.406004 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -26.257 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: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -342.133983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.133983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.133983 (E_RNA) where: Base-Base interactions energy: -225.509 where: short stacking energy: -99.527 Base-Backbone interact. energy: 2.207 local terms energy: -118.832840 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -31.487 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: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -314.892448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.892448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.892448 (E_RNA) where: Base-Base interactions energy: -212.208 where: short stacking energy: -96.380 Base-Backbone interact. energy: 1.300 local terms energy: -103.984166 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -16.308 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: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -234.071390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.071390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.071390 (E_RNA) where: Base-Base interactions energy: -142.113 where: short stacking energy: -74.062 Base-Backbone interact. energy: -0.982 local terms energy: -90.976468 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -9.996 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: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -211.763739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.763739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.763739 (E_RNA) where: Base-Base interactions energy: -120.478 where: short stacking energy: -62.190 Base-Backbone interact. energy: -0.656 local terms energy: -90.629488 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -8.934 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: 320 Temperature: 1.350000 Total energy: -123.374340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.374340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.374340 (E_RNA) where: Base-Base interactions energy: -48.227 where: short stacking energy: -40.997 Base-Backbone interact. energy: 0.220 local terms energy: -75.367376 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -2.370 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: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -466.890861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.890861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.890861 (E_RNA) where: Base-Base interactions energy: -316.431 where: short stacking energy: -146.897 Base-Backbone interact. energy: -0.077 local terms energy: -150.383114 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -42.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -462.494917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.494917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.494917 (E_RNA) where: Base-Base interactions energy: -318.517 where: short stacking energy: -145.624 Base-Backbone interact. energy: 0.614 local terms energy: -144.591186 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -39.522 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: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -445.036889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.036889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.036889 (E_RNA) where: Base-Base interactions energy: -298.330 where: short stacking energy: -137.462 Base-Backbone interact. energy: -0.230 local terms energy: -146.477091 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -22.772 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: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -433.151093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.151093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.151093 (E_RNA) where: Base-Base interactions energy: -281.170 where: short stacking energy: -128.919 Base-Backbone interact. energy: -0.105 local terms energy: -151.876415 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -40.811 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: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -377.387348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.387348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.387348 (E_RNA) where: Base-Base interactions energy: -258.068 where: short stacking energy: -111.376 Base-Backbone interact. energy: -0.453 local terms energy: -118.866938 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -30.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -345.399956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.399956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.399956 (E_RNA) where: Base-Base interactions energy: -226.371 where: short stacking energy: -112.137 Base-Backbone interact. energy: 0.584 local terms energy: -119.613504 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -30.106 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: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -328.410344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.410344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.410344 (E_RNA) where: Base-Base interactions energy: -231.192 where: short stacking energy: -101.765 Base-Backbone interact. energy: 1.079 local terms energy: -98.297505 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -16.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -243.813626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.813626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.813626 (E_RNA) where: Base-Base interactions energy: -145.581 where: short stacking energy: -74.143 Base-Backbone interact. energy: -0.165 local terms energy: -98.067649 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -14.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -246.334270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.334270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.334270 (E_RNA) where: Base-Base interactions energy: -150.171 where: short stacking energy: -72.225 Base-Backbone interact. energy: -0.581 local terms energy: -95.582837 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -13.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -129.179414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.179414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.179414 (E_RNA) where: Base-Base interactions energy: -51.136 where: short stacking energy: -46.751 Base-Backbone interact. energy: -0.582 local terms energy: -77.460524 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: 2.872 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: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -461.476545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.476545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.476545 (E_RNA) where: Base-Base interactions energy: -318.178 where: short stacking energy: -135.669 Base-Backbone interact. energy: -0.377 local terms energy: -142.921220 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -36.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -452.599084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.599084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.599084 (E_RNA) where: Base-Base interactions energy: -308.893 where: short stacking energy: -134.787 Base-Backbone interact. energy: -0.329 local terms energy: -143.377249 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -24.479 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: 3, replica: 7 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -445.123797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.123797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.123797 (E_RNA) where: Base-Base interactions energy: -303.155 where: short stacking energy: -136.366 Base-Backbone interact. energy: -0.189 local terms energy: -141.779653 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -20.154 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: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -425.602591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.602591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.602591 (E_RNA) where: Base-Base interactions energy: -290.651 where: short stacking energy: -117.744 Base-Backbone interact. energy: -0.271 local terms energy: -134.680371 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -35.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -354.793004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.793004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.793004 (E_RNA) where: Base-Base interactions energy: -238.799 where: short stacking energy: -109.426 Base-Backbone interact. energy: 0.195 local terms energy: -116.188937 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -31.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -358.164077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.164077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.164077 (E_RNA) where: Base-Base interactions energy: -253.735 where: short stacking energy: -104.674 Base-Backbone interact. energy: -0.225 local terms energy: -104.204288 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -12.011 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: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -338.225922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.225922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.225922 (E_RNA) where: Base-Base interactions energy: -220.841 where: short stacking energy: -97.259 Base-Backbone interact. energy: -0.980 local terms energy: -116.404858 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -22.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -228.596373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.596373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.596373 (E_RNA) where: Base-Base interactions energy: -134.297 where: short stacking energy: -55.279 Base-Backbone interact. energy: -0.514 local terms energy: -93.785417 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -5.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -214.309477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.309477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.309477 (E_RNA) where: Base-Base interactions energy: -124.892 where: short stacking energy: -73.078 Base-Backbone interact. energy: -0.438 local terms energy: -88.979055 where: bonds (distance) C4'-P energy: -10.924 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -16.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -125.509738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.509738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.509738 (E_RNA) where: Base-Base interactions energy: -57.396 where: short stacking energy: -38.716 Base-Backbone interact. energy: 1.912 local terms energy: -70.025631 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: -1.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -471.501676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.501676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.501676 (E_RNA) where: Base-Base interactions energy: -323.427 where: short stacking energy: -139.707 Base-Backbone interact. energy: -0.464 local terms energy: -147.610872 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -36.703 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: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -456.737453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.737453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.737453 (E_RNA) where: Base-Base interactions energy: -311.139 where: short stacking energy: -134.686 Base-Backbone interact. energy: -0.554 local terms energy: -145.045036 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -43.805 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: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -451.867782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.867782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.867782 (E_RNA) where: Base-Base interactions energy: -303.261 where: short stacking energy: -143.895 Base-Backbone interact. energy: -0.003 local terms energy: -148.604044 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -42.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -402.446806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.446806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.446806 (E_RNA) where: Base-Base interactions energy: -266.275 where: short stacking energy: -118.594 Base-Backbone interact. energy: -0.704 local terms energy: -135.467736 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -36.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -373.519932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.519932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.519932 (E_RNA) where: Base-Base interactions energy: -236.398 where: short stacking energy: -106.899 Base-Backbone interact. energy: -0.098 local terms energy: -137.023980 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -34.582 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: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -380.549996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.549996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.549996 (E_RNA) where: Base-Base interactions energy: -268.939 where: short stacking energy: -116.315 Base-Backbone interact. energy: 0.937 local terms energy: -112.548132 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -23.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -349.264175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.264175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.264175 (E_RNA) where: Base-Base interactions energy: -242.387 where: short stacking energy: -106.358 Base-Backbone interact. energy: 0.169 local terms energy: -107.046980 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -21.595 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: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -220.917676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.917676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.917676 (E_RNA) where: Base-Base interactions energy: -124.638 where: short stacking energy: -71.120 Base-Backbone interact. energy: 0.995 local terms energy: -97.273868 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -5.026 tors. eta vs tors. theta energy: -12.294 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: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -236.717791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.717791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.717791 (E_RNA) where: Base-Base interactions energy: -146.028 where: short stacking energy: -84.905 Base-Backbone interact. energy: -0.113 local terms energy: -90.576148 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -14.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -139.198488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.198488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.198488 (E_RNA) where: Base-Base interactions energy: -60.904 where: short stacking energy: -53.999 Base-Backbone interact. energy: 0.628 local terms energy: -78.921599 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: 1.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -471.137923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.137923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.137923 (E_RNA) where: Base-Base interactions energy: -318.751 where: short stacking energy: -148.448 Base-Backbone interact. energy: -2.245 local terms energy: -150.141605 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -41.072 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: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -462.978947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.978947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.978947 (E_RNA) where: Base-Base interactions energy: -318.753 where: short stacking energy: -141.852 Base-Backbone interact. energy: -0.155 local terms energy: -144.071437 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -36.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -448.490150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.490150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.490150 (E_RNA) where: Base-Base interactions energy: -299.224 where: short stacking energy: -134.343 Base-Backbone interact. energy: 0.631 local terms energy: -149.897320 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -40.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -401.495024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.495024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.495024 (E_RNA) where: Base-Base interactions energy: -274.785 where: short stacking energy: -119.331 Base-Backbone interact. energy: -0.724 local terms energy: -125.985430 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -28.218 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: 5, replica: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -384.648820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.648820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.648820 (E_RNA) where: Base-Base interactions energy: -265.386 where: short stacking energy: -118.801 Base-Backbone interact. energy: -0.180 local terms energy: -119.082062 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -27.408 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: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -365.587024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.587024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.587024 (E_RNA) where: Base-Base interactions energy: -230.774 where: short stacking energy: -106.354 Base-Backbone interact. energy: -0.882 local terms energy: -133.930774 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -33.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -342.051677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.051677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.051677 (E_RNA) where: Base-Base interactions energy: -221.218 where: short stacking energy: -107.110 Base-Backbone interact. energy: -1.157 local terms energy: -119.676872 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -29.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -221.950494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.950494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.950494 (E_RNA) where: Base-Base interactions energy: -122.836 where: short stacking energy: -58.246 Base-Backbone interact. energy: -0.479 local terms energy: -98.634791 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -4.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -134.113645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.113645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.113645 (E_RNA) where: Base-Base interactions energy: -52.108 where: short stacking energy: -48.097 Base-Backbone interact. energy: -0.059 local terms energy: -81.946113 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -1.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -222.380190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.380190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.380190 (E_RNA) where: Base-Base interactions energy: -123.048 where: short stacking energy: -61.981 Base-Backbone interact. energy: -0.214 local terms energy: -99.117554 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -12.372 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -15.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -460.878585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.878585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.878585 (E_RNA) where: Base-Base interactions energy: -317.473 where: short stacking energy: -146.041 Base-Backbone interact. energy: 0.774 local terms energy: -144.180041 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -36.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -470.067196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.067196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.067196 (E_RNA) where: Base-Base interactions energy: -317.481 where: short stacking energy: -133.627 Base-Backbone interact. energy: -0.437 local terms energy: -152.149005 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -37.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -418.578152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.578152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.578152 (E_RNA) where: Base-Base interactions energy: -288.710 where: short stacking energy: -128.770 Base-Backbone interact. energy: -0.159 local terms energy: -129.708343 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -34.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -426.083084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.083084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.083084 (E_RNA) where: Base-Base interactions energy: -285.547 where: short stacking energy: -130.986 Base-Backbone interact. energy: -0.488 local terms energy: -140.048092 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -392.619255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.619255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.619255 (E_RNA) where: Base-Base interactions energy: -269.936 where: short stacking energy: -117.607 Base-Backbone interact. energy: -1.174 local terms energy: -121.510083 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -34.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -373.461161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.461161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.461161 (E_RNA) where: Base-Base interactions energy: -251.318 where: short stacking energy: -107.091 Base-Backbone interact. energy: -0.021 local terms energy: -122.121589 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -32.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -311.798553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.798553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.798553 (E_RNA) where: Base-Base interactions energy: -206.382 where: short stacking energy: -79.727 Base-Backbone interact. energy: -1.618 local terms energy: -103.798397 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -15.566 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: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -224.217555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.217555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.217555 (E_RNA) where: Base-Base interactions energy: -129.487 where: short stacking energy: -68.717 Base-Backbone interact. energy: -0.262 local terms energy: -94.468128 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -9.530 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: 325 Temperature: 1.300000 Total energy: -131.442128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.442128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.442128 (E_RNA) where: Base-Base interactions energy: -48.610 where: short stacking energy: -35.752 Base-Backbone interact. energy: -0.066 local terms energy: -82.765912 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: 2.184 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: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -217.131474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.131474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.131474 (E_RNA) where: Base-Base interactions energy: -121.080 where: short stacking energy: -69.740 Base-Backbone interact. energy: -0.141 local terms energy: -95.911036 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -12.135 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: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -467.960706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.960706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.960706 (E_RNA) where: Base-Base interactions energy: -330.337 where: short stacking energy: -133.552 Base-Backbone interact. energy: -0.337 local terms energy: -137.287079 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -21.120 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: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -453.544206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.544206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.544206 (E_RNA) where: Base-Base interactions energy: -305.998 where: short stacking energy: -135.874 Base-Backbone interact. energy: 0.371 local terms energy: -147.917140 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -37.674 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: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -439.058578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.058578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.058578 (E_RNA) where: Base-Base interactions energy: -295.235 where: short stacking energy: -138.356 Base-Backbone interact. energy: -0.472 local terms energy: -143.351977 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -35.692 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: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -415.784508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.784508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.784508 (E_RNA) where: Base-Base interactions energy: -280.119 where: short stacking energy: -128.968 Base-Backbone interact. energy: -0.145 local terms energy: -135.520060 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -16.632 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: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -391.811431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.811431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.811431 (E_RNA) where: Base-Base interactions energy: -263.861 where: short stacking energy: -121.636 Base-Backbone interact. energy: -0.163 local terms energy: -127.786847 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -29.510 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: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -389.510938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.510938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.510938 (E_RNA) where: Base-Base interactions energy: -261.260 where: short stacking energy: -112.764 Base-Backbone interact. energy: -2.735 local terms energy: -125.516219 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -31.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -285.229127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.229127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.229127 (E_RNA) where: Base-Base interactions energy: -168.439 where: short stacking energy: -101.217 Base-Backbone interact. energy: -0.033 local terms energy: -116.757658 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -20.921 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: 326 Temperature: 1.250000 Total energy: -265.971809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.971809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.971809 (E_RNA) where: Base-Base interactions energy: -156.021 where: short stacking energy: -71.089 Base-Backbone interact. energy: -1.026 local terms energy: -108.925233 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -17.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -213.643646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.643646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.643646 (E_RNA) where: Base-Base interactions energy: -117.897 where: short stacking energy: -66.651 Base-Backbone interact. energy: -0.460 local terms energy: -95.286385 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -10.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -128.661796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.661796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.661796 (E_RNA) where: Base-Base interactions energy: -52.546 where: short stacking energy: -26.720 Base-Backbone interact. energy: 1.630 local terms energy: -77.746663 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: 3.459 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: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -464.652079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.652079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.652079 (E_RNA) where: Base-Base interactions energy: -331.878 where: short stacking energy: -141.341 Base-Backbone interact. energy: -0.370 local terms energy: -132.404530 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -453.800713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.800713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.800713 (E_RNA) where: Base-Base interactions energy: -303.362 where: short stacking energy: -138.371 Base-Backbone interact. energy: -0.123 local terms energy: -150.315396 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -444.628431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.628431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.628431 (E_RNA) where: Base-Base interactions energy: -303.799 where: short stacking energy: -130.815 Base-Backbone interact. energy: -0.463 local terms energy: -140.365964 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -34.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -434.550359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.550359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.550359 (E_RNA) where: Base-Base interactions energy: -292.916 where: short stacking energy: -125.614 Base-Backbone interact. energy: 0.247 local terms energy: -141.880704 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -43.539 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: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -389.936464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.936464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.936464 (E_RNA) where: Base-Base interactions energy: -262.487 where: short stacking energy: -117.754 Base-Backbone interact. energy: 2.251 local terms energy: -129.700335 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -29.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -426.478642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.478642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.478642 (E_RNA) where: Base-Base interactions energy: -285.542 where: short stacking energy: -143.756 Base-Backbone interact. energy: 0.141 local terms energy: -141.077363 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -280.544535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.544535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.544535 (E_RNA) where: Base-Base interactions energy: -168.489 where: short stacking energy: -85.240 Base-Backbone interact. energy: -0.299 local terms energy: -111.755838 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -9.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -205.165500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.165500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.165500 (E_RNA) where: Base-Base interactions energy: -96.009 where: short stacking energy: -58.137 Base-Backbone interact. energy: -0.062 local terms energy: -109.094178 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -15.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -217.454922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.454922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.454922 (E_RNA) where: Base-Base interactions energy: -122.223 where: short stacking energy: -59.312 Base-Backbone interact. energy: -0.121 local terms energy: -95.111247 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -5.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -138.545222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.545222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.545222 (E_RNA) where: Base-Base interactions energy: -46.225 where: short stacking energy: -37.930 Base-Backbone interact. energy: 1.746 local terms energy: -94.066499 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: 1.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -451.253690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.253690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.253690 (E_RNA) where: Base-Base interactions energy: -313.991 where: short stacking energy: -149.755 Base-Backbone interact. energy: -0.514 local terms energy: -136.748372 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -461.837677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.837677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.837677 (E_RNA) where: Base-Base interactions energy: -316.988 where: short stacking energy: -144.479 Base-Backbone interact. energy: -0.101 local terms energy: -144.748500 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -38.589 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: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -447.839527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.839527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.839527 (E_RNA) where: Base-Base interactions energy: -306.234 where: short stacking energy: -131.231 Base-Backbone interact. energy: -0.634 local terms energy: -140.971778 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -20.633 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: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -435.738672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.738672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.738672 (E_RNA) where: Base-Base interactions energy: -290.715 where: short stacking energy: -134.750 Base-Backbone interact. energy: -0.653 local terms energy: -144.370160 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -444.635034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.635034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.635034 (E_RNA) where: Base-Base interactions energy: -302.227 where: short stacking energy: -150.329 Base-Backbone interact. energy: -0.076 local terms energy: -142.332527 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -22.084 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: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -372.389978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.389978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.389978 (E_RNA) where: Base-Base interactions energy: -251.742 where: short stacking energy: -105.808 Base-Backbone interact. energy: -0.447 local terms energy: -120.201309 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -24.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -215.730009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.730009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.730009 (E_RNA) where: Base-Base interactions energy: -115.829 where: short stacking energy: -55.611 Base-Backbone interact. energy: 1.069 local terms energy: -100.970022 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -8.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -235.601778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.601778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.601778 (E_RNA) where: Base-Base interactions energy: -128.483 where: short stacking energy: -53.669 Base-Backbone interact. energy: -0.980 local terms energy: -106.138446 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -14.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -224.603146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.603146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.603146 (E_RNA) where: Base-Base interactions energy: -133.702 where: short stacking energy: -61.735 Base-Backbone interact. energy: 0.895 local terms energy: -91.796994 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -8.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -133.234407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.234407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.234407 (E_RNA) where: Base-Base interactions energy: -48.248 where: short stacking energy: -48.248 Base-Backbone interact. energy: -0.323 local terms energy: -84.663371 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -6.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -464.832985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.832985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.832985 (E_RNA) where: Base-Base interactions energy: -310.369 where: short stacking energy: -142.752 Base-Backbone interact. energy: -0.108 local terms energy: -154.356499 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -23.967 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: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -452.528269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.528269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.528269 (E_RNA) where: Base-Base interactions energy: -319.387 where: short stacking energy: -139.717 Base-Backbone interact. energy: -0.110 local terms energy: -133.031793 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -38.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -451.662168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.662168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.662168 (E_RNA) where: Base-Base interactions energy: -308.727 where: short stacking energy: -125.764 Base-Backbone interact. energy: -0.248 local terms energy: -142.687529 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -429.672936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.672936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.672936 (E_RNA) where: Base-Base interactions energy: -288.795 where: short stacking energy: -133.422 Base-Backbone interact. energy: 0.033 local terms energy: -140.910792 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -42.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -419.036420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.036420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.036420 (E_RNA) where: Base-Base interactions energy: -288.567 where: short stacking energy: -131.943 Base-Backbone interact. energy: -0.385 local terms energy: -130.083639 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -42.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -391.144654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.144654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.144654 (E_RNA) where: Base-Base interactions energy: -269.208 where: short stacking energy: -124.976 Base-Backbone interact. energy: -0.646 local terms energy: -121.290634 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -29.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -204.405456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.405456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.405456 (E_RNA) where: Base-Base interactions energy: -111.329 where: short stacking energy: -62.854 Base-Backbone interact. energy: -0.241 local terms energy: -92.836051 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -4.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -230.523754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.523754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.523754 (E_RNA) where: Base-Base interactions energy: -135.410 where: short stacking energy: -75.989 Base-Backbone interact. energy: -0.197 local terms energy: -94.917141 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -9.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -232.540575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.540575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.540575 (E_RNA) where: Base-Base interactions energy: -137.246 where: short stacking energy: -66.456 Base-Backbone interact. energy: 0.564 local terms energy: -95.859219 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -8.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -174.140605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.140605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.140605 (E_RNA) where: Base-Base interactions energy: -88.857 where: short stacking energy: -38.610 Base-Backbone interact. energy: 0.393 local terms energy: -85.676541 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -6.728 tors. eta vs tors. theta energy: -6.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -467.871561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.871561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.871561 (E_RNA) where: Base-Base interactions energy: -308.941 where: short stacking energy: -125.828 Base-Backbone interact. energy: -0.025 local terms energy: -158.905576 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -37.230 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -43.575 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: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -466.857431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.857431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.857431 (E_RNA) where: Base-Base interactions energy: -316.183 where: short stacking energy: -148.474 Base-Backbone interact. energy: -0.101 local terms energy: -150.574115 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -40.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -455.205457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.205457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.205457 (E_RNA) where: Base-Base interactions energy: -310.175 where: short stacking energy: -127.821 Base-Backbone interact. energy: -1.022 local terms energy: -144.007657 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -34.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -449.242947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.242947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.242947 (E_RNA) where: Base-Base interactions energy: -298.380 where: short stacking energy: -150.919 Base-Backbone interact. energy: -0.100 local terms energy: -150.762717 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -48.711 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: 330 Temperature: 1.100000 Total energy: -404.285288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.285288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.285288 (E_RNA) where: Base-Base interactions energy: -267.325 where: short stacking energy: -119.951 Base-Backbone interact. energy: 0.487 local terms energy: -137.447448 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -32.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -412.836516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.836516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.836516 (E_RNA) where: Base-Base interactions energy: -283.514 where: short stacking energy: -124.071 Base-Backbone interact. energy: -0.298 local terms energy: -129.024216 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -37.689 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: 330 Temperature: 1.200000 Total energy: -235.952271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.952271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.952271 (E_RNA) where: Base-Base interactions energy: -131.695 where: short stacking energy: -76.875 Base-Backbone interact. energy: -0.579 local terms energy: -103.678105 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -12.590 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: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -229.734877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.734877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.734877 (E_RNA) where: Base-Base interactions energy: -130.947 where: short stacking energy: -79.281 Base-Backbone interact. energy: -0.692 local terms energy: -98.095780 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -12.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -222.964789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.964789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.964789 (E_RNA) where: Base-Base interactions energy: -139.963 where: short stacking energy: -66.055 Base-Backbone interact. energy: -0.605 local terms energy: -82.397073 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -9.133 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: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -140.159279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.159279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.159279 (E_RNA) where: Base-Base interactions energy: -48.367 where: short stacking energy: -46.017 Base-Backbone interact. energy: -0.444 local terms energy: -91.348042 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -4.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -466.971295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.971295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.971295 (E_RNA) where: Base-Base interactions energy: -316.453 where: short stacking energy: -139.919 Base-Backbone interact. energy: -0.223 local terms energy: -150.294998 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -39.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -456.058026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.058026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.058026 (E_RNA) where: Base-Base interactions energy: -322.772 where: short stacking energy: -139.487 Base-Backbone interact. energy: -0.130 local terms energy: -133.156864 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -35.890 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: 331 Temperature: 1.000000 Total energy: -455.771660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.771660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.771660 (E_RNA) where: Base-Base interactions energy: -315.707 where: short stacking energy: -136.526 Base-Backbone interact. energy: -0.281 local terms energy: -139.783266 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -35.886 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: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -448.128844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.128844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.128844 (E_RNA) where: Base-Base interactions energy: -297.157 where: short stacking energy: -148.630 Base-Backbone interact. energy: -0.042 local terms energy: -150.930168 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -45.328 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: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -396.654094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.654094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.654094 (E_RNA) where: Base-Base interactions energy: -262.589 where: short stacking energy: -113.002 Base-Backbone interact. energy: 0.923 local terms energy: -134.988270 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -31.180 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: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -432.516739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.516739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.516739 (E_RNA) where: Base-Base interactions energy: -293.159 where: short stacking energy: -139.765 Base-Backbone interact. energy: -0.020 local terms energy: -139.337889 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -41.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -236.152466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.152466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.152466 (E_RNA) where: Base-Base interactions energy: -138.308 where: short stacking energy: -75.916 Base-Backbone interact. energy: -0.223 local terms energy: -97.621371 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -10.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -256.204812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.204812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.204812 (E_RNA) where: Base-Base interactions energy: -151.447 where: short stacking energy: -90.969 Base-Backbone interact. energy: -0.094 local terms energy: -104.663225 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -19.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -210.007854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.007854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.007854 (E_RNA) where: Base-Base interactions energy: -120.527 where: short stacking energy: -54.789 Base-Backbone interact. energy: -1.139 local terms energy: -88.342152 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -5.136 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: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -128.493430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.493430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.493430 (E_RNA) where: Base-Base interactions energy: -45.286 where: short stacking energy: -40.991 Base-Backbone interact. energy: -0.467 local terms energy: -82.740474 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: 5.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -456.465860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.465860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.465860 (E_RNA) where: Base-Base interactions energy: -305.721 where: short stacking energy: -142.067 Base-Backbone interact. energy: -0.009 local terms energy: -150.736552 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -22.713 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: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -462.694653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.694653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.694653 (E_RNA) where: Base-Base interactions energy: -315.044 where: short stacking energy: -135.715 Base-Backbone interact. energy: -2.061 local terms energy: -145.589864 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -41.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -419.667697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.667697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.667697 (E_RNA) where: Base-Base interactions energy: -280.662 where: short stacking energy: -128.412 Base-Backbone interact. energy: -0.876 local terms energy: -138.129465 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -22.325 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: 4, replica: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -434.368236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.368236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.368236 (E_RNA) where: Base-Base interactions energy: -300.883 where: short stacking energy: -131.639 Base-Backbone interact. energy: -0.464 local terms energy: -133.021948 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -20.520 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: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -408.654631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.654631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.654631 (E_RNA) where: Base-Base interactions energy: -279.195 where: short stacking energy: -128.817 Base-Backbone interact. energy: -0.036 local terms energy: -129.423315 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -34.005 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: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -412.788167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.788167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.788167 (E_RNA) where: Base-Base interactions energy: -289.964 where: short stacking energy: -127.860 Base-Backbone interact. energy: -0.014 local terms energy: -122.809331 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -262.158640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.158640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.158640 (E_RNA) where: Base-Base interactions energy: -146.507 where: short stacking energy: -75.053 Base-Backbone interact. energy: -0.161 local terms energy: -115.490980 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -17.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -244.282285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.282285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.282285 (E_RNA) where: Base-Base interactions energy: -145.239 where: short stacking energy: -87.646 Base-Backbone interact. energy: 1.601 local terms energy: -100.643828 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -12.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -230.885359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.885359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.885359 (E_RNA) where: Base-Base interactions energy: -131.313 where: short stacking energy: -73.974 Base-Backbone interact. energy: -1.270 local terms energy: -98.302484 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -16.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -131.670909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.670909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.670909 (E_RNA) where: Base-Base interactions energy: -53.754 where: short stacking energy: -28.352 Base-Backbone interact. energy: -0.662 local terms energy: -77.255662 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -7.096 tors. eta vs tors. theta energy: 1.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -459.404429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.404429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.404429 (E_RNA) where: Base-Base interactions energy: -310.858 where: short stacking energy: -139.300 Base-Backbone interact. energy: -0.163 local terms energy: -148.382715 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -21.361 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: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -455.516409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.516409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.516409 (E_RNA) where: Base-Base interactions energy: -305.356 where: short stacking energy: -135.684 Base-Backbone interact. energy: -0.181 local terms energy: -149.979477 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -440.256013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.256013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.256013 (E_RNA) where: Base-Base interactions energy: -304.894 where: short stacking energy: -147.935 Base-Backbone interact. energy: -0.813 local terms energy: -134.548695 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -40.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -429.745358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.745358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.745358 (E_RNA) where: Base-Base interactions energy: -297.286 where: short stacking energy: -143.007 Base-Backbone interact. energy: -0.217 local terms energy: -132.242500 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -425.260639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.260639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.260639 (E_RNA) where: Base-Base interactions energy: -287.566 where: short stacking energy: -123.599 Base-Backbone interact. energy: 1.035 local terms energy: -138.729753 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -24.939 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: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -427.604119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.604119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.604119 (E_RNA) where: Base-Base interactions energy: -296.813 where: short stacking energy: -138.198 Base-Backbone interact. energy: -0.025 local terms energy: -130.766063 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -40.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -256.101198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.101198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.101198 (E_RNA) where: Base-Base interactions energy: -161.308 where: short stacking energy: -67.906 Base-Backbone interact. energy: -0.896 local terms energy: -93.896859 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -22.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -250.289963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.289963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.289963 (E_RNA) where: Base-Base interactions energy: -160.543 where: short stacking energy: -74.283 Base-Backbone interact. energy: 0.673 local terms energy: -90.420237 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -15.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -223.861470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.861470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.861470 (E_RNA) where: Base-Base interactions energy: -130.322 where: short stacking energy: -68.622 Base-Backbone interact. energy: 0.663 local terms energy: -94.201599 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -9.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -128.054172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.054172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.054172 (E_RNA) where: Base-Base interactions energy: -57.590 where: short stacking energy: -45.249 Base-Backbone interact. energy: -0.162 local terms energy: -70.302111 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: 2.776 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: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -458.066019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.066019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.066019 (E_RNA) where: Base-Base interactions energy: -301.900 where: short stacking energy: -134.508 Base-Backbone interact. energy: -0.129 local terms energy: -156.036874 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -41.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -450.111779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.111779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.111779 (E_RNA) where: Base-Base interactions energy: -308.099 where: short stacking energy: -137.854 Base-Backbone interact. energy: -0.147 local terms energy: -141.865357 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -453.216068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.216068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.216068 (E_RNA) where: Base-Base interactions energy: -312.201 where: short stacking energy: -141.900 Base-Backbone interact. energy: -0.105 local terms energy: -140.909801 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -40.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -432.620226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.620226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.620226 (E_RNA) where: Base-Base interactions energy: -285.244 where: short stacking energy: -126.676 Base-Backbone interact. energy: -0.763 local terms energy: -146.613266 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -36.060 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: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -423.907748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.907748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.907748 (E_RNA) where: Base-Base interactions energy: -279.956 where: short stacking energy: -115.447 Base-Backbone interact. energy: -0.038 local terms energy: -143.914394 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -377.851894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.851894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.851894 (E_RNA) where: Base-Base interactions energy: -264.229 where: short stacking energy: -110.359 Base-Backbone interact. energy: 0.243 local terms energy: -113.866563 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -27.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -262.734069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.734069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.734069 (E_RNA) where: Base-Base interactions energy: -149.530 where: short stacking energy: -72.110 Base-Backbone interact. energy: -1.543 local terms energy: -111.661128 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -12.745 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: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -237.191238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.191238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.191238 (E_RNA) where: Base-Base interactions energy: -130.534 where: short stacking energy: -79.556 Base-Backbone interact. energy: -0.193 local terms energy: -106.463909 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -21.894 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: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -244.594814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.594814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.594814 (E_RNA) where: Base-Base interactions energy: -143.257 where: short stacking energy: -78.098 Base-Backbone interact. energy: -0.276 local terms energy: -101.061476 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -16.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -138.773965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.773965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.773965 (E_RNA) where: Base-Base interactions energy: -41.481 where: short stacking energy: -41.481 Base-Backbone interact. energy: -0.194 local terms energy: -97.098877 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -6.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -460.171036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.171036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.171036 (E_RNA) where: Base-Base interactions energy: -310.792 where: short stacking energy: -143.272 Base-Backbone interact. energy: -0.273 local terms energy: -149.105343 where: bonds (distance) C4'-P energy: -33.729 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -39.460 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: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -454.685700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.685700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.685700 (E_RNA) where: Base-Base interactions energy: -299.386 where: short stacking energy: -146.529 Base-Backbone interact. energy: -0.010 local terms energy: -155.289866 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -22.978 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: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -442.488169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.488169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.488169 (E_RNA) where: Base-Base interactions energy: -298.328 where: short stacking energy: -135.999 Base-Backbone interact. energy: -0.233 local terms energy: -143.926858 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -446.797137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.797137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.797137 (E_RNA) where: Base-Base interactions energy: -306.593 where: short stacking energy: -141.639 Base-Backbone interact. energy: -0.052 local terms energy: -140.151846 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -44.659 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: 5, replica: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -395.755974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.755974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.755974 (E_RNA) where: Base-Base interactions energy: -284.689 where: short stacking energy: -119.603 Base-Backbone interact. energy: -0.134 local terms energy: -110.932238 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -28.203 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: 335 Temperature: 1.150000 Total energy: -387.163820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.163820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.163820 (E_RNA) where: Base-Base interactions energy: -261.963 where: short stacking energy: -112.445 Base-Backbone interact. energy: -0.103 local terms energy: -125.098358 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -28.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -282.038209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.038209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.038209 (E_RNA) where: Base-Base interactions energy: -179.422 where: short stacking energy: -102.687 Base-Backbone interact. energy: 0.973 local terms energy: -103.589901 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -17.012 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: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -237.564248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.564248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.564248 (E_RNA) where: Base-Base interactions energy: -133.739 where: short stacking energy: -83.114 Base-Backbone interact. energy: 0.185 local terms energy: -104.009728 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -18.027 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: 335 Temperature: 1.300000 Total energy: -216.109688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.109688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.109688 (E_RNA) where: Base-Base interactions energy: -124.459 where: short stacking energy: -66.448 Base-Backbone interact. energy: 2.216 local terms energy: -93.866066 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -7.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -131.374178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.374178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.374178 (E_RNA) where: Base-Base interactions energy: -43.794 where: short stacking energy: -43.224 Base-Backbone interact. energy: -0.192 local terms energy: -87.389119 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -0.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -462.064455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.064455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.064455 (E_RNA) where: Base-Base interactions energy: -308.686 where: short stacking energy: -142.892 Base-Backbone interact. energy: -0.013 local terms energy: -153.365624 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -44.815 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: 2, replica: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -444.926337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.926337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.926337 (E_RNA) where: Base-Base interactions energy: -303.093 where: short stacking energy: -134.015 Base-Backbone interact. energy: -0.528 local terms energy: -141.305387 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -18.974 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: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -454.489433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.489433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.489433 (E_RNA) where: Base-Base interactions energy: -303.219 where: short stacking energy: -139.017 Base-Backbone interact. energy: -0.440 local terms energy: -150.830773 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -42.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -433.739712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.739712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.739712 (E_RNA) where: Base-Base interactions energy: -284.829 where: short stacking energy: -136.581 Base-Backbone interact. energy: 0.154 local terms energy: -149.064826 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -42.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -408.358189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.358189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.358189 (E_RNA) where: Base-Base interactions energy: -299.445 where: short stacking energy: -138.508 Base-Backbone interact. energy: -0.376 local terms energy: -108.537230 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -4.213 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -387.597657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.597657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.597657 (E_RNA) where: Base-Base interactions energy: -262.336 where: short stacking energy: -111.817 Base-Backbone interact. energy: -0.928 local terms energy: -124.333365 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -30.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -269.489984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.489984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.489984 (E_RNA) where: Base-Base interactions energy: -162.778 where: short stacking energy: -69.964 Base-Backbone interact. energy: -0.592 local terms energy: -106.120424 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -7.885 tors. eta vs tors. theta energy: -19.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -227.584092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.584092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.584092 (E_RNA) where: Base-Base interactions energy: -141.009 where: short stacking energy: -87.377 Base-Backbone interact. energy: -0.734 local terms energy: -85.841250 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -8.731 tors. eta vs tors. theta energy: -7.491 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: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -227.757663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.757663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.757663 (E_RNA) where: Base-Base interactions energy: -139.596 where: short stacking energy: -69.386 Base-Backbone interact. energy: -0.239 local terms energy: -87.923140 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -7.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -119.837267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.837267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.837267 (E_RNA) where: Base-Base interactions energy: -28.572 where: short stacking energy: -27.973 Base-Backbone interact. energy: 0.834 local terms energy: -92.098810 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -3.960 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: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -465.463565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.463565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.463565 (E_RNA) where: Base-Base interactions energy: -317.440 where: short stacking energy: -143.677 Base-Backbone interact. energy: -0.038 local terms energy: -147.986069 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -46.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -454.772371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.772371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.772371 (E_RNA) where: Base-Base interactions energy: -304.408 where: short stacking energy: -143.611 Base-Backbone interact. energy: -0.417 local terms energy: -149.946995 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -44.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -434.811234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.811234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.811234 (E_RNA) where: Base-Base interactions energy: -302.590 where: short stacking energy: -134.442 Base-Backbone interact. energy: -0.039 local terms energy: -132.182449 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -35.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -420.707140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.707140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.707140 (E_RNA) where: Base-Base interactions energy: -288.004 where: short stacking energy: -135.259 Base-Backbone interact. energy: -0.245 local terms energy: -132.458087 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -40.242 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: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -421.600814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.600814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.600814 (E_RNA) where: Base-Base interactions energy: -288.989 where: short stacking energy: -127.474 Base-Backbone interact. energy: -0.317 local terms energy: -132.295606 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -35.714 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: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -370.112623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.112623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.112623 (E_RNA) where: Base-Base interactions energy: -241.048 where: short stacking energy: -93.081 Base-Backbone interact. energy: -0.325 local terms energy: -128.739163 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -19.844 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: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -281.539070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.539070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.539070 (E_RNA) where: Base-Base interactions energy: -174.485 where: short stacking energy: -72.450 Base-Backbone interact. energy: -1.151 local terms energy: -105.902647 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -19.540 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: 337 Temperature: 1.250000 Total energy: -243.551491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.551491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.551491 (E_RNA) where: Base-Base interactions energy: -149.761 where: short stacking energy: -74.340 Base-Backbone interact. energy: -0.317 local terms energy: -93.474335 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -12.875 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: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -213.974639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.974639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.974639 (E_RNA) where: Base-Base interactions energy: -123.180 where: short stacking energy: -70.464 Base-Backbone interact. energy: 1.396 local terms energy: -92.191335 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -9.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -125.475596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.475596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.475596 (E_RNA) where: Base-Base interactions energy: -57.965 where: short stacking energy: -56.660 Base-Backbone interact. energy: -0.366 local terms energy: -67.144450 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: 2.167 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -6.324 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: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -456.721136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.721136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.721136 (E_RNA) where: Base-Base interactions energy: -300.824 where: short stacking energy: -132.657 Base-Backbone interact. energy: -0.146 local terms energy: -155.751864 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -466.579509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.579509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.579509 (E_RNA) where: Base-Base interactions energy: -313.367 where: short stacking energy: -148.272 Base-Backbone interact. energy: 0.358 local terms energy: -153.570638 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -45.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -450.527772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.527772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.527772 (E_RNA) where: Base-Base interactions energy: -308.564 where: short stacking energy: -141.199 Base-Backbone interact. energy: -0.013 local terms energy: -141.950399 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -43.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -422.206728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.206728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.206728 (E_RNA) where: Base-Base interactions energy: -285.713 where: short stacking energy: -132.302 Base-Backbone interact. energy: 1.245 local terms energy: -137.738597 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -38.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -421.731136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.731136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.731136 (E_RNA) where: Base-Base interactions energy: -288.898 where: short stacking energy: -126.888 Base-Backbone interact. energy: -0.193 local terms energy: -132.640192 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -29.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -337.878009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.878009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.878009 (E_RNA) where: Base-Base interactions energy: -229.523 where: short stacking energy: -97.576 Base-Backbone interact. energy: 1.709 local terms energy: -110.064003 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -24.043 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: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -294.687569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.687569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.687569 (E_RNA) where: Base-Base interactions energy: -177.835 where: short stacking energy: -81.296 Base-Backbone interact. energy: -0.292 local terms energy: -116.560873 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -15.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -236.366685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.366685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.366685 (E_RNA) where: Base-Base interactions energy: -135.629 where: short stacking energy: -64.562 Base-Backbone interact. energy: -0.492 local terms energy: -100.245130 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -10.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -135.348336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.348336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.348336 (E_RNA) where: Base-Base interactions energy: -52.595 where: short stacking energy: -43.075 Base-Backbone interact. energy: -0.373 local terms energy: -82.380898 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: 2.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -121.735885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.735885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.735885 (E_RNA) where: Base-Base interactions energy: -42.649 where: short stacking energy: -36.614 Base-Backbone interact. energy: -0.529 local terms energy: -78.558396 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: 1.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -468.702306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.702306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.702306 (E_RNA) where: Base-Base interactions energy: -315.522 where: short stacking energy: -143.814 Base-Backbone interact. energy: -0.169 local terms energy: -153.011451 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -45.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -450.130560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.130560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.130560 (E_RNA) where: Base-Base interactions energy: -301.663 where: short stacking energy: -138.979 Base-Backbone interact. energy: -0.051 local terms energy: -148.416083 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -43.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -443.769642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.769642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.769642 (E_RNA) where: Base-Base interactions energy: -298.716 where: short stacking energy: -130.179 Base-Backbone interact. energy: -0.365 local terms energy: -144.689391 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -42.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -425.534410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.534410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.534410 (E_RNA) where: Base-Base interactions energy: -295.128 where: short stacking energy: -125.629 Base-Backbone interact. energy: -0.389 local terms energy: -130.017410 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -35.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -407.818112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.818112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.818112 (E_RNA) where: Base-Base interactions energy: -271.805 where: short stacking energy: -116.146 Base-Backbone interact. energy: -0.035 local terms energy: -135.977731 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -34.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -309.008907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.008907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.008907 (E_RNA) where: Base-Base interactions energy: -198.400 where: short stacking energy: -96.265 Base-Backbone interact. energy: -0.462 local terms energy: -110.146956 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -17.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -335.448180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.448180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.448180 (E_RNA) where: Base-Base interactions energy: -222.603 where: short stacking energy: -110.481 Base-Backbone interact. energy: -0.454 local terms energy: -112.390574 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -20.470 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: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -164.783280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.783280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.783280 (E_RNA) where: Base-Base interactions energy: -68.880 where: short stacking energy: -54.943 Base-Backbone interact. energy: 0.088 local terms energy: -95.991552 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -14.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -211.892445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.892445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.892445 (E_RNA) where: Base-Base interactions energy: -121.351 where: short stacking energy: -68.124 Base-Backbone interact. energy: -0.284 local terms energy: -90.258225 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -9.497 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: 339 Temperature: 1.350000 Total energy: -123.264338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.264338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.264338 (E_RNA) where: Base-Base interactions energy: -48.392 where: short stacking energy: -40.259 Base-Backbone interact. energy: 0.179 local terms energy: -75.051493 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -3.880 tors. eta vs tors. theta energy: 1.930 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: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -466.419657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.419657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.419657 (E_RNA) where: Base-Base interactions energy: -312.565 where: short stacking energy: -147.801 Base-Backbone interact. energy: -0.100 local terms energy: -153.754616 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -45.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -443.760122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.760122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.760122 (E_RNA) where: Base-Base interactions energy: -299.784 where: short stacking energy: -134.449 Base-Backbone interact. energy: -0.107 local terms energy: -143.868564 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -40.936 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: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -448.667835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.667835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.667835 (E_RNA) where: Base-Base interactions energy: -302.307 where: short stacking energy: -133.142 Base-Backbone interact. energy: -0.561 local terms energy: -145.799666 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -41.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -437.359036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.359036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.359036 (E_RNA) where: Base-Base interactions energy: -301.769 where: short stacking energy: -130.741 Base-Backbone interact. energy: -0.041 local terms energy: -135.549615 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -427.032068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.032068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.032068 (E_RNA) where: Base-Base interactions energy: -297.949 where: short stacking energy: -134.018 Base-Backbone interact. energy: -0.189 local terms energy: -128.894529 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -37.866 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: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -315.517211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.517211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.517211 (E_RNA) where: Base-Base interactions energy: -204.462 where: short stacking energy: -95.386 Base-Backbone interact. energy: -1.026 local terms energy: -110.029006 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -22.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -303.084932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.084932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.084932 (E_RNA) where: Base-Base interactions energy: -194.708 where: short stacking energy: -88.510 Base-Backbone interact. energy: -0.526 local terms energy: -107.851117 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -17.496 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: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -137.845705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.845705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.845705 (E_RNA) where: Base-Base interactions energy: -51.332 where: short stacking energy: -47.410 Base-Backbone interact. energy: -0.106 local terms energy: -86.407662 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -2.655 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: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -210.587751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.587751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.587751 (E_RNA) where: Base-Base interactions energy: -121.072 where: short stacking energy: -69.900 Base-Backbone interact. energy: -0.169 local terms energy: -89.346036 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -14.241 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -8.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -127.663719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.663719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.663719 (E_RNA) where: Base-Base interactions energy: -55.004 where: short stacking energy: -44.464 Base-Backbone interact. energy: 3.258 local terms energy: -75.918111 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: 5.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -470.363987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.363987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.363987 (E_RNA) where: Base-Base interactions energy: -306.419 where: short stacking energy: -151.997 Base-Backbone interact. energy: -0.813 local terms energy: -163.132332 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -459.237605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.237605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.237605 (E_RNA) where: Base-Base interactions energy: -308.117 where: short stacking energy: -152.046 Base-Backbone interact. energy: -0.292 local terms energy: -150.828573 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -45.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -451.520352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.520352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.520352 (E_RNA) where: Base-Base interactions energy: -305.969 where: short stacking energy: -123.159 Base-Backbone interact. energy: 2.295 local terms energy: -147.845558 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -34.533 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -36.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -438.090617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.090617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.090617 (E_RNA) where: Base-Base interactions energy: -301.900 where: short stacking energy: -138.277 Base-Backbone interact. energy: 0.500 local terms energy: -136.690897 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -15.281 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: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -432.675295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.675295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.675295 (E_RNA) where: Base-Base interactions energy: -288.538 where: short stacking energy: -123.778 Base-Backbone interact. energy: -0.014 local terms energy: -144.122970 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -40.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -366.829278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.829278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.829278 (E_RNA) where: Base-Base interactions energy: -251.007 where: short stacking energy: -116.826 Base-Backbone interact. energy: -0.006 local terms energy: -115.816166 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -31.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -299.746805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.746805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.746805 (E_RNA) where: Base-Base interactions energy: -191.905 where: short stacking energy: -93.510 Base-Backbone interact. energy: 0.121 local terms energy: -107.962361 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -14.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -233.476043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.476043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.476043 (E_RNA) where: Base-Base interactions energy: -145.952 where: short stacking energy: -61.335 Base-Backbone interact. energy: -0.029 local terms energy: -87.495102 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: -10.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -140.652292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.652292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.652292 (E_RNA) where: Base-Base interactions energy: -60.865 where: short stacking energy: -51.391 Base-Backbone interact. energy: -0.394 local terms energy: -79.393153 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -4.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -139.377380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.377380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.377380 (E_RNA) where: Base-Base interactions energy: -72.864 where: short stacking energy: -51.293 Base-Backbone interact. energy: -0.404 local terms energy: -66.109004 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -0.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -456.098182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.098182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.098182 (E_RNA) where: Base-Base interactions energy: -315.622 where: short stacking energy: -141.960 Base-Backbone interact. energy: -0.099 local terms energy: -140.376479 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -449.353120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.353120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.353120 (E_RNA) where: Base-Base interactions energy: -299.939 where: short stacking energy: -139.126 Base-Backbone interact. energy: -0.050 local terms energy: -149.364014 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -46.055 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: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -442.665469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.665469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.665469 (E_RNA) where: Base-Base interactions energy: -300.810 where: short stacking energy: -124.776 Base-Backbone interact. energy: -1.055 local terms energy: -140.800512 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -36.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -439.878237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.878237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.878237 (E_RNA) where: Base-Base interactions energy: -293.166 where: short stacking energy: -124.683 Base-Backbone interact. energy: -0.219 local terms energy: -146.493211 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -391.682441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.682441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.682441 (E_RNA) where: Base-Base interactions energy: -265.078 where: short stacking energy: -127.774 Base-Backbone interact. energy: -0.296 local terms energy: -126.308421 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -30.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -408.744210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.744210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.744210 (E_RNA) where: Base-Base interactions energy: -273.987 where: short stacking energy: -130.465 Base-Backbone interact. energy: -0.153 local terms energy: -134.604446 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -38.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -286.390780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.390780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.390780 (E_RNA) where: Base-Base interactions energy: -177.203 where: short stacking energy: -77.140 Base-Backbone interact. energy: -0.504 local terms energy: -108.683599 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -10.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -242.316484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.316484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.316484 (E_RNA) where: Base-Base interactions energy: -142.701 where: short stacking energy: -90.703 Base-Backbone interact. energy: -0.422 local terms energy: -99.193702 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -15.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -202.379287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.379287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.379287 (E_RNA) where: Base-Base interactions energy: -104.734 where: short stacking energy: -62.755 Base-Backbone interact. energy: -0.545 local terms energy: -97.100063 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -10.991 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: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -152.419553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.419553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.419553 (E_RNA) where: Base-Base interactions energy: -51.777 where: short stacking energy: -50.867 Base-Backbone interact. energy: -0.131 local terms energy: -100.511821 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -15.443 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: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -461.196075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.196075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.196075 (E_RNA) where: Base-Base interactions energy: -308.701 where: short stacking energy: -143.480 Base-Backbone interact. energy: -0.308 local terms energy: -152.187365 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -41.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -448.903228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.903228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.903228 (E_RNA) where: Base-Base interactions energy: -302.061 where: short stacking energy: -134.098 Base-Backbone interact. energy: -1.289 local terms energy: -145.553387 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -36.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -445.079411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.079411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.079411 (E_RNA) where: Base-Base interactions energy: -302.118 where: short stacking energy: -135.842 Base-Backbone interact. energy: -0.055 local terms energy: -142.906976 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -44.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -446.308719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.308719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.308719 (E_RNA) where: Base-Base interactions energy: -311.020 where: short stacking energy: -136.697 Base-Backbone interact. energy: -0.195 local terms energy: -135.094157 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -34.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -413.527244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.527244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.527244 (E_RNA) where: Base-Base interactions energy: -284.257 where: short stacking energy: -129.850 Base-Backbone interact. energy: 0.498 local terms energy: -129.767383 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -38.648 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: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -415.015418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.015418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.015418 (E_RNA) where: Base-Base interactions energy: -277.891 where: short stacking energy: -123.291 Base-Backbone interact. energy: -0.161 local terms energy: -136.963743 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -16.655 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: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -303.219919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.219919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.219919 (E_RNA) where: Base-Base interactions energy: -188.846 where: short stacking energy: -92.504 Base-Backbone interact. energy: 1.621 local terms energy: -115.994747 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -13.184 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: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -235.134140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.134140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.134140 (E_RNA) where: Base-Base interactions energy: -131.893 where: short stacking energy: -61.141 Base-Backbone interact. energy: -0.119 local terms energy: -103.121705 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -7.284 tors. eta vs tors. theta energy: -14.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -177.912973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.912973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.912973 (E_RNA) where: Base-Base interactions energy: -101.056 where: short stacking energy: -49.019 Base-Backbone interact. energy: -1.342 local terms energy: -75.514795 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -6.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -128.489934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.489934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.489934 (E_RNA) where: Base-Base interactions energy: -38.361 where: short stacking energy: -35.820 Base-Backbone interact. energy: -0.286 local terms energy: -89.842959 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -2.357 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: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -461.145525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.145525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.145525 (E_RNA) where: Base-Base interactions energy: -299.482 where: short stacking energy: -137.521 Base-Backbone interact. energy: -0.603 local terms energy: -161.060804 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -45.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -432.535361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.535361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.535361 (E_RNA) where: Base-Base interactions energy: -282.996 where: short stacking energy: -122.113 Base-Backbone interact. energy: -1.128 local terms energy: -148.410639 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -34.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -448.160341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.160341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.160341 (E_RNA) where: Base-Base interactions energy: -303.312 where: short stacking energy: -144.893 Base-Backbone interact. energy: -0.069 local terms energy: -144.779356 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -42.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -437.553106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.553106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.553106 (E_RNA) where: Base-Base interactions energy: -296.051 where: short stacking energy: -120.676 Base-Backbone interact. energy: -0.801 local terms energy: -140.701003 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -37.127 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: 344 Temperature: 1.100000 Total energy: -415.357720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.357720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.357720 (E_RNA) where: Base-Base interactions energy: -279.106 where: short stacking energy: -132.162 Base-Backbone interact. energy: -1.115 local terms energy: -135.137272 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -401.756873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.756873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.756873 (E_RNA) where: Base-Base interactions energy: -276.114 where: short stacking energy: -130.066 Base-Backbone interact. energy: -0.562 local terms energy: -125.081246 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -35.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -307.627917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.627917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.627917 (E_RNA) where: Base-Base interactions energy: -208.200 where: short stacking energy: -105.934 Base-Backbone interact. energy: 1.588 local terms energy: -101.016069 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -20.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -217.331244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.331244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.331244 (E_RNA) where: Base-Base interactions energy: -134.512 where: short stacking energy: -70.125 Base-Backbone interact. energy: -0.510 local terms energy: -82.309100 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: -10.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -208.205667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.205667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.205667 (E_RNA) where: Base-Base interactions energy: -110.257 where: short stacking energy: -61.677 Base-Backbone interact. energy: -0.526 local terms energy: -97.422998 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -4.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -137.781599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.781599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.781599 (E_RNA) where: Base-Base interactions energy: -59.274 where: short stacking energy: -52.685 Base-Backbone interact. energy: 1.137 local terms energy: -79.643693 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -13.609 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -5.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -464.683463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.683463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.683463 (E_RNA) where: Base-Base interactions energy: -306.213 where: short stacking energy: -153.120 Base-Backbone interact. energy: -0.044 local terms energy: -158.426731 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -25.949 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: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -454.089291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.089291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.089291 (E_RNA) where: Base-Base interactions energy: -309.879 where: short stacking energy: -149.370 Base-Backbone interact. energy: -0.295 local terms energy: -143.915169 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -45.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -440.834861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.834861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.834861 (E_RNA) where: Base-Base interactions energy: -298.965 where: short stacking energy: -137.482 Base-Backbone interact. energy: -0.241 local terms energy: -141.628805 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -37.535 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: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -437.782213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.782213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.782213 (E_RNA) where: Base-Base interactions energy: -297.578 where: short stacking energy: -145.724 Base-Backbone interact. energy: -0.548 local terms energy: -139.656399 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -40.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -431.548231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.548231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.548231 (E_RNA) where: Base-Base interactions energy: -285.838 where: short stacking energy: -127.837 Base-Backbone interact. energy: -1.015 local terms energy: -144.695119 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -41.113 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: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -400.179936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.179936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.179936 (E_RNA) where: Base-Base interactions energy: -281.476 where: short stacking energy: -126.780 Base-Backbone interact. energy: -0.150 local terms energy: -118.553490 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -38.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -291.474697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.474697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.474697 (E_RNA) where: Base-Base interactions energy: -175.771 where: short stacking energy: -85.726 Base-Backbone interact. energy: -0.617 local terms energy: -115.086192 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -21.437 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: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -234.483931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.483931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.483931 (E_RNA) where: Base-Base interactions energy: -140.397 where: short stacking energy: -88.059 Base-Backbone interact. energy: -0.250 local terms energy: -93.836718 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -12.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -156.477151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.477151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.477151 (E_RNA) where: Base-Base interactions energy: -69.169 where: short stacking energy: -42.539 Base-Backbone interact. energy: -0.912 local terms energy: -86.396687 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: 2.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -136.458506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.458506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.458506 (E_RNA) where: Base-Base interactions energy: -52.275 where: short stacking energy: -40.932 Base-Backbone interact. energy: -0.351 local terms energy: -83.833308 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -3.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -456.352070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.352070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.352070 (E_RNA) where: Base-Base interactions energy: -305.285 where: short stacking energy: -143.254 Base-Backbone interact. energy: -0.226 local terms energy: -150.840311 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -44.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -455.778018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.778018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.778018 (E_RNA) where: Base-Base interactions energy: -296.970 where: short stacking energy: -138.967 Base-Backbone interact. energy: -0.100 local terms energy: -158.708384 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -24.419 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: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -439.149627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.149627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.149627 (E_RNA) where: Base-Base interactions energy: -297.821 where: short stacking energy: -127.153 Base-Backbone interact. energy: -0.387 local terms energy: -140.941314 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -416.452924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.452924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.452924 (E_RNA) where: Base-Base interactions energy: -286.532 where: short stacking energy: -122.314 Base-Backbone interact. energy: 1.812 local terms energy: -131.733488 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -34.224 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: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -412.456503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.456503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.456503 (E_RNA) where: Base-Base interactions energy: -269.173 where: short stacking energy: -123.273 Base-Backbone interact. energy: -0.066 local terms energy: -143.217437 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -16.640 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: 6, replica: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -379.202404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.202404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.202404 (E_RNA) where: Base-Base interactions energy: -249.462 where: short stacking energy: -113.386 Base-Backbone interact. energy: 1.328 local terms energy: -131.068337 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -29.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -324.016279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.016279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.016279 (E_RNA) where: Base-Base interactions energy: -203.235 where: short stacking energy: -103.841 Base-Backbone interact. energy: 0.084 local terms energy: -120.865488 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -26.778 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: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -250.999912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.999912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.999912 (E_RNA) where: Base-Base interactions energy: -164.555 where: short stacking energy: -80.604 Base-Backbone interact. energy: 0.857 local terms energy: -87.302825 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -13.578 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: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -148.047482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.047482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.047482 (E_RNA) where: Base-Base interactions energy: -67.532 where: short stacking energy: -63.884 Base-Backbone interact. energy: -0.394 local terms energy: -80.121708 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -8.308 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: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -130.626251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.626251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.626251 (E_RNA) where: Base-Base interactions energy: -44.998 where: short stacking energy: -42.107 Base-Backbone interact. energy: -0.449 local terms energy: -85.178550 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -5.785 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: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -464.105705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.105705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.105705 (E_RNA) where: Base-Base interactions energy: -310.468 where: short stacking energy: -143.005 Base-Backbone interact. energy: -0.319 local terms energy: -153.318835 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -46.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -433.072792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.072792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.072792 (E_RNA) where: Base-Base interactions energy: -293.489 where: short stacking energy: -133.032 Base-Backbone interact. energy: -0.070 local terms energy: -139.513537 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -36.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -445.484896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.484896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.484896 (E_RNA) where: Base-Base interactions energy: -298.314 where: short stacking energy: -135.366 Base-Backbone interact. energy: -0.392 local terms energy: -146.778941 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -40.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -409.871699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.871699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.871699 (E_RNA) where: Base-Base interactions energy: -286.308 where: short stacking energy: -101.733 Base-Backbone interact. energy: -0.547 local terms energy: -123.016462 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -27.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -421.172869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.172869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.172869 (E_RNA) where: Base-Base interactions energy: -283.086 where: short stacking energy: -127.221 Base-Backbone interact. energy: -0.215 local terms energy: -137.871815 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -411.995134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.995134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.995134 (E_RNA) where: Base-Base interactions energy: -279.418 where: short stacking energy: -126.775 Base-Backbone interact. energy: 0.221 local terms energy: -132.797766 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -16.340 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: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -319.951744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.951744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.951744 (E_RNA) where: Base-Base interactions energy: -203.320 where: short stacking energy: -92.779 Base-Backbone interact. energy: -0.164 local terms energy: -116.467853 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -22.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -227.330855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.330855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.330855 (E_RNA) where: Base-Base interactions energy: -144.705 where: short stacking energy: -66.501 Base-Backbone interact. energy: -0.789 local terms energy: -81.836739 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -6.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -144.612628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.612628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.612628 (E_RNA) where: Base-Base interactions energy: -63.569 where: short stacking energy: -47.182 Base-Backbone interact. energy: -0.451 local terms energy: -80.592961 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: 0.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -133.454897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.454897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.454897 (E_RNA) where: Base-Base interactions energy: -64.790 where: short stacking energy: -45.765 Base-Backbone interact. energy: 2.895 local terms energy: -71.559516 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -7.011 tors. eta vs tors. theta energy: -0.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -465.646479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.646479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.646479 (E_RNA) where: Base-Base interactions energy: -311.387 where: short stacking energy: -144.036 Base-Backbone interact. energy: -0.005 local terms energy: -154.254767 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -43.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -443.431431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.431431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.431431 (E_RNA) where: Base-Base interactions energy: -297.141 where: short stacking energy: -130.802 Base-Backbone interact. energy: -0.547 local terms energy: -145.743958 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -447.376958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.376958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.376958 (E_RNA) where: Base-Base interactions energy: -293.315 where: short stacking energy: -135.066 Base-Backbone interact. energy: -0.433 local terms energy: -153.628984 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -40.931 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: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -433.809573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.809573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.809573 (E_RNA) where: Base-Base interactions energy: -294.237 where: short stacking energy: -132.889 Base-Backbone interact. energy: -0.022 local terms energy: -139.550159 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -42.665 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: 348 Temperature: 1.100000 Total energy: -411.643545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.643545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.643545 (E_RNA) where: Base-Base interactions energy: -277.980 where: short stacking energy: -122.657 Base-Backbone interact. energy: 0.169 local terms energy: -133.832014 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -30.076 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: 5 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -412.054801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.054801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.054801 (E_RNA) where: Base-Base interactions energy: -277.990 where: short stacking energy: -126.288 Base-Backbone interact. energy: -0.005 local terms energy: -134.059845 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -39.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -339.690666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.690666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.690666 (E_RNA) where: Base-Base interactions energy: -217.927 where: short stacking energy: -105.113 Base-Backbone interact. energy: -0.213 local terms energy: -121.550590 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -21.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -220.015500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.015500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.015500 (E_RNA) where: Base-Base interactions energy: -118.829 where: short stacking energy: -62.594 Base-Backbone interact. energy: -0.190 local terms energy: -100.996822 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -8.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -173.122522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.122522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.122522 (E_RNA) where: Base-Base interactions energy: -92.005 where: short stacking energy: -49.252 Base-Backbone interact. energy: -0.636 local terms energy: -80.481601 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: 2.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -128.770546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.770546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.770546 (E_RNA) where: Base-Base interactions energy: -51.837 where: short stacking energy: -44.064 Base-Backbone interact. energy: -0.301 local terms energy: -76.632531 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: 0.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -458.496552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.496552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.496552 (E_RNA) where: Base-Base interactions energy: -315.781 where: short stacking energy: -146.519 Base-Backbone interact. energy: -0.546 local terms energy: -142.169496 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -40.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -462.353324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.353324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.353324 (E_RNA) where: Base-Base interactions energy: -318.286 where: short stacking energy: -146.433 Base-Backbone interact. energy: -0.028 local terms energy: -144.039547 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -44.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -448.778753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.778753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.778753 (E_RNA) where: Base-Base interactions energy: -309.461 where: short stacking energy: -130.414 Base-Backbone interact. energy: 0.083 local terms energy: -139.400350 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -15.684 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: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -431.389597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.389597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.389597 (E_RNA) where: Base-Base interactions energy: -293.063 where: short stacking energy: -147.367 Base-Backbone interact. energy: -0.006 local terms energy: -138.320812 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -40.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -400.238778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.238778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.238778 (E_RNA) where: Base-Base interactions energy: -270.577 where: short stacking energy: -122.122 Base-Backbone interact. energy: -0.243 local terms energy: -129.418899 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -36.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -431.067696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.067696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.067696 (E_RNA) where: Base-Base interactions energy: -285.454 where: short stacking energy: -133.662 Base-Backbone interact. energy: -0.089 local terms energy: -145.525367 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -43.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -289.090857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.090857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.090857 (E_RNA) where: Base-Base interactions energy: -181.990 where: short stacking energy: -98.779 Base-Backbone interact. energy: -0.657 local terms energy: -106.444596 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -21.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -236.194242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.194242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.194242 (E_RNA) where: Base-Base interactions energy: -142.615 where: short stacking energy: -69.172 Base-Backbone interact. energy: 0.516 local terms energy: -94.095953 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -14.931 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: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -142.049174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.049174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.049174 (E_RNA) where: Base-Base interactions energy: -58.341 where: short stacking energy: -42.982 Base-Backbone interact. energy: -0.965 local terms energy: -82.742843 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -4.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -132.256871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.256871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.256871 (E_RNA) where: Base-Base interactions energy: -43.306 where: short stacking energy: -37.044 Base-Backbone interact. energy: -0.292 local terms energy: -88.659437 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -0.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -462.405885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.405885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.405885 (E_RNA) where: Base-Base interactions energy: -318.432 where: short stacking energy: -135.787 Base-Backbone interact. energy: -0.857 local terms energy: -143.116918 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -19.488 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: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -464.534167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.534167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.534167 (E_RNA) where: Base-Base interactions energy: -318.932 where: short stacking energy: -146.834 Base-Backbone interact. energy: -0.042 local terms energy: -145.560857 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -19.820 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: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -449.914254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.914254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.914254 (E_RNA) where: Base-Base interactions energy: -298.396 where: short stacking energy: -139.075 Base-Backbone interact. energy: -0.139 local terms energy: -151.379910 where: bonds (distance) C4'-P energy: -32.624 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -41.130 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: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -435.407120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.407120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.407120 (E_RNA) where: Base-Base interactions energy: -290.702 where: short stacking energy: -132.711 Base-Backbone interact. energy: -0.021 local terms energy: -144.683855 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -40.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -415.010539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.010539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.010539 (E_RNA) where: Base-Base interactions energy: -288.424 where: short stacking energy: -132.137 Base-Backbone interact. energy: -0.101 local terms energy: -126.485285 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -30.931 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: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -393.977264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.977264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.977264 (E_RNA) where: Base-Base interactions energy: -266.108 where: short stacking energy: -107.208 Base-Backbone interact. energy: -0.563 local terms energy: -127.306451 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -32.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -307.964779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.964779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.964779 (E_RNA) where: Base-Base interactions energy: -191.725 where: short stacking energy: -97.342 Base-Backbone interact. energy: -0.156 local terms energy: -116.083973 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -21.019 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: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -219.530386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.530386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.530386 (E_RNA) where: Base-Base interactions energy: -129.769 where: short stacking energy: -66.883 Base-Backbone interact. energy: 1.031 local terms energy: -90.792840 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -8.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -133.918154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.918154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.918154 (E_RNA) where: Base-Base interactions energy: -33.778 where: short stacking energy: -33.778 Base-Backbone interact. energy: -0.750 local terms energy: -99.390745 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -3.629 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: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -129.878083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.878083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.878083 (E_RNA) where: Base-Base interactions energy: -48.957 where: short stacking energy: -39.676 Base-Backbone interact. energy: 0.826 local terms energy: -81.747151 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -2.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -457.502980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.502980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.502980 (E_RNA) where: Base-Base interactions energy: -313.274 where: short stacking energy: -143.417 Base-Backbone interact. energy: -1.085 local terms energy: -143.143545 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -35.631 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: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -444.858979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.858979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.858979 (E_RNA) where: Base-Base interactions energy: -299.335 where: short stacking energy: -132.894 Base-Backbone interact. energy: -0.457 local terms energy: -145.067018 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -40.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -438.710986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.710986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.710986 (E_RNA) where: Base-Base interactions energy: -307.659 where: short stacking energy: -132.382 Base-Backbone interact. energy: -0.354 local terms energy: -130.697367 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -29.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -429.450337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.450337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.450337 (E_RNA) where: Base-Base interactions energy: -286.212 where: short stacking energy: -130.433 Base-Backbone interact. energy: -0.097 local terms energy: -143.141312 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -21.239 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: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -417.340427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.340427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.340427 (E_RNA) where: Base-Base interactions energy: -282.809 where: short stacking energy: -122.877 Base-Backbone interact. energy: 0.092 local terms energy: -134.623401 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -14.651 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: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -395.080591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.080591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.080591 (E_RNA) where: Base-Base interactions energy: -277.549 where: short stacking energy: -126.998 Base-Backbone interact. energy: -0.417 local terms energy: -117.114708 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -34.907 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: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -293.341715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.341715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.341715 (E_RNA) where: Base-Base interactions energy: -183.892 where: short stacking energy: -81.464 Base-Backbone interact. energy: -0.822 local terms energy: -108.628328 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -14.687 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: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -147.209095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.209095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.209095 (E_RNA) where: Base-Base interactions energy: -57.568 where: short stacking energy: -56.209 Base-Backbone interact. energy: 0.478 local terms energy: -90.119211 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -0.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -183.031518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.031518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.031518 (E_RNA) where: Base-Base interactions energy: -98.915 where: short stacking energy: -52.632 Base-Backbone interact. energy: -0.416 local terms energy: -83.700119 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -6.315 tors. eta vs tors. theta energy: -3.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -133.859048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.859048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.859048 (E_RNA) where: Base-Base interactions energy: -50.749 where: short stacking energy: -48.712 Base-Backbone interact. energy: 0.026 local terms energy: -83.135597 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: 9.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -464.222780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.222780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.222780 (E_RNA) where: Base-Base interactions energy: -307.765 where: short stacking energy: -144.652 Base-Backbone interact. energy: 0.318 local terms energy: -156.775263 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -45.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -441.587232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.587232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.587232 (E_RNA) where: Base-Base interactions energy: -296.888 where: short stacking energy: -124.594 Base-Backbone interact. energy: -0.016 local terms energy: -144.683506 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -35.920 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: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -455.096914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.096914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.096914 (E_RNA) where: Base-Base interactions energy: -297.617 where: short stacking energy: -136.277 Base-Backbone interact. energy: -0.008 local terms energy: -157.472125 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -43.565 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: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -422.275144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.275144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.275144 (E_RNA) where: Base-Base interactions energy: -284.773 where: short stacking energy: -119.492 Base-Backbone interact. energy: 0.155 local terms energy: -137.657056 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -35.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -411.827543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.827543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.827543 (E_RNA) where: Base-Base interactions energy: -279.837 where: short stacking energy: -116.188 Base-Backbone interact. energy: 1.926 local terms energy: -133.917310 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -35.342 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: 6, replica: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -389.589580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.589580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.589580 (E_RNA) where: Base-Base interactions energy: -274.864 where: short stacking energy: -112.497 Base-Backbone interact. energy: -0.242 local terms energy: -114.483367 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -25.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -292.290677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.290677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.290677 (E_RNA) where: Base-Base interactions energy: -171.237 where: short stacking energy: -93.924 Base-Backbone interact. energy: -1.279 local terms energy: -119.775027 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -15.996 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: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -149.361654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.361654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.361654 (E_RNA) where: Base-Base interactions energy: -57.479 where: short stacking energy: -52.891 Base-Backbone interact. energy: 0.255 local terms energy: -92.137774 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -2.894 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: 352 Temperature: 1.300000 Total energy: -196.172008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.172008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.172008 (E_RNA) where: Base-Base interactions energy: -128.303 where: short stacking energy: -60.451 Base-Backbone interact. energy: -0.396 local terms energy: -67.472621 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: 0.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -125.543196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.543196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.543196 (E_RNA) where: Base-Base interactions energy: -46.710 where: short stacking energy: -47.179 Base-Backbone interact. energy: -0.681 local terms energy: -78.152223 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: 2.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -469.168102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.168102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.168102 (E_RNA) where: Base-Base interactions energy: -317.185 where: short stacking energy: -161.655 Base-Backbone interact. energy: -0.002 local terms energy: -151.981580 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -442.534630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.534630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.534630 (E_RNA) where: Base-Base interactions energy: -292.652 where: short stacking energy: -131.136 Base-Backbone interact. energy: -0.129 local terms energy: -149.753229 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -39.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -424.373823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.373823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.373823 (E_RNA) where: Base-Base interactions energy: -284.890 where: short stacking energy: -138.031 Base-Backbone interact. energy: -0.480 local terms energy: -139.003479 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -39.562 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: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -429.511836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.511836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.511836 (E_RNA) where: Base-Base interactions energy: -300.403 where: short stacking energy: -134.189 Base-Backbone interact. energy: -0.295 local terms energy: -128.814059 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -21.687 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: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -427.581812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.581812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.581812 (E_RNA) where: Base-Base interactions energy: -299.988 where: short stacking energy: -127.325 Base-Backbone interact. energy: -0.566 local terms energy: -127.027244 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -15.981 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: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -415.794435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.794435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.794435 (E_RNA) where: Base-Base interactions energy: -273.244 where: short stacking energy: -116.022 Base-Backbone interact. energy: -0.319 local terms energy: -142.230834 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -16.858 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: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -303.005124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.005124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.005124 (E_RNA) where: Base-Base interactions energy: -205.899 where: short stacking energy: -93.067 Base-Backbone interact. energy: 1.723 local terms energy: -98.829245 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -19.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -222.907866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.907866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.907866 (E_RNA) where: Base-Base interactions energy: -134.718 where: short stacking energy: -71.028 Base-Backbone interact. energy: -0.522 local terms energy: -87.667285 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -5.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -137.038085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.038085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.038085 (E_RNA) where: Base-Base interactions energy: -55.576 where: short stacking energy: -47.899 Base-Backbone interact. energy: -0.456 local terms energy: -81.005653 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -3.234 tors. eta vs tors. theta energy: -5.790 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: 353 Temperature: 1.350000 Total energy: -142.827165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.827165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.827165 (E_RNA) where: Base-Base interactions energy: -58.497 where: short stacking energy: -44.229 Base-Backbone interact. energy: -0.790 local terms energy: -83.540304 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -7.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -466.073959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.073959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.073959 (E_RNA) where: Base-Base interactions energy: -312.471 where: short stacking energy: -151.869 Base-Backbone interact. energy: -0.040 local terms energy: -153.562945 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -44.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -432.758766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.758766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.758766 (E_RNA) where: Base-Base interactions energy: -284.868 where: short stacking energy: -131.263 Base-Backbone interact. energy: -1.089 local terms energy: -146.800977 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -40.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -433.457704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.457704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.457704 (E_RNA) where: Base-Base interactions energy: -300.013 where: short stacking energy: -129.939 Base-Backbone interact. energy: 1.944 local terms energy: -135.388184 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -35.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -410.253171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.253171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.253171 (E_RNA) where: Base-Base interactions energy: -273.306 where: short stacking energy: -117.344 Base-Backbone interact. energy: 0.213 local terms energy: -137.160269 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -30.894 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: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -423.653036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.653036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.653036 (E_RNA) where: Base-Base interactions energy: -290.221 where: short stacking energy: -130.418 Base-Backbone interact. energy: -0.635 local terms energy: -132.796391 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -35.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -415.292479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.292479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.292479 (E_RNA) where: Base-Base interactions energy: -285.610 where: short stacking energy: -116.915 Base-Backbone interact. energy: -0.196 local terms energy: -129.486665 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -34.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -301.626966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.626966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.626966 (E_RNA) where: Base-Base interactions energy: -200.146 where: short stacking energy: -82.404 Base-Backbone interact. energy: -0.221 local terms energy: -101.260232 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -15.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -226.397112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.397112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.397112 (E_RNA) where: Base-Base interactions energy: -131.292 where: short stacking energy: -66.468 Base-Backbone interact. energy: -0.657 local terms energy: -94.448639 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -9.753 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: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -151.265552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.265552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.265552 (E_RNA) where: Base-Base interactions energy: -52.016 where: short stacking energy: -51.514 Base-Backbone interact. energy: -0.107 local terms energy: -99.142610 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -5.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -127.554450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.554450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.554450 (E_RNA) where: Base-Base interactions energy: -48.707 where: short stacking energy: -31.715 Base-Backbone interact. energy: 0.459 local terms energy: -79.307167 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: 2.084 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: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -455.039950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.039950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.039950 (E_RNA) where: Base-Base interactions energy: -307.914 where: short stacking energy: -140.736 Base-Backbone interact. energy: 0.187 local terms energy: -147.312567 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -41.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -457.374908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.374908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.374908 (E_RNA) where: Base-Base interactions energy: -314.264 where: short stacking energy: -141.135 Base-Backbone interact. energy: -0.385 local terms energy: -142.725981 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -34.955 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: 355 Temperature: 1.000000 Total energy: -442.244543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.244543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.244543 (E_RNA) where: Base-Base interactions energy: -302.681 where: short stacking energy: -128.975 Base-Backbone interact. energy: -0.011 local terms energy: -139.552388 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -41.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -436.544467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.544467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.544467 (E_RNA) where: Base-Base interactions energy: -302.783 where: short stacking energy: -128.015 Base-Backbone interact. energy: 0.215 local terms energy: -133.976031 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -25.446 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: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -416.497643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.497643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.497643 (E_RNA) where: Base-Base interactions energy: -283.306 where: short stacking energy: -129.588 Base-Backbone interact. energy: -0.024 local terms energy: -133.167879 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -35.838 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: 355 Temperature: 1.150000 Total energy: -390.704614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.704614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.704614 (E_RNA) where: Base-Base interactions energy: -265.336 where: short stacking energy: -117.287 Base-Backbone interact. energy: -0.338 local terms energy: -125.030071 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -31.469 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: 355 Temperature: 1.200000 Total energy: -337.237977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.237977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.237977 (E_RNA) where: Base-Base interactions energy: -223.516 where: short stacking energy: -106.114 Base-Backbone interact. energy: -0.028 local terms energy: -113.694558 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -31.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -239.600145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.600145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.600145 (E_RNA) where: Base-Base interactions energy: -130.187 where: short stacking energy: -66.909 Base-Backbone interact. energy: -0.724 local terms energy: -108.689308 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -13.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -153.781184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.781184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.781184 (E_RNA) where: Base-Base interactions energy: -80.658 where: short stacking energy: -41.203 Base-Backbone interact. energy: -0.762 local terms energy: -72.360346 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -2.358 tors. eta vs tors. theta energy: 3.003 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: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -132.712930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.712930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.712930 (E_RNA) where: Base-Base interactions energy: -50.586 where: short stacking energy: -51.255 Base-Backbone interact. energy: -0.365 local terms energy: -81.761621 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: 1.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -457.349328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.349328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.349328 (E_RNA) where: Base-Base interactions energy: -315.832 where: short stacking energy: -139.728 Base-Backbone interact. energy: -1.304 local terms energy: -140.213066 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -40.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -447.404419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.404419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.404419 (E_RNA) where: Base-Base interactions energy: -302.191 where: short stacking energy: -142.737 Base-Backbone interact. energy: -0.135 local terms energy: -145.078728 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -40.439 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: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -425.153836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.153836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.153836 (E_RNA) where: Base-Base interactions energy: -287.369 where: short stacking energy: -129.754 Base-Backbone interact. energy: 0.035 local terms energy: -137.819190 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -36.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -435.865214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.865214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.865214 (E_RNA) where: Base-Base interactions energy: -292.832 where: short stacking energy: -132.211 Base-Backbone interact. energy: -0.006 local terms energy: -143.027093 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -38.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -420.083834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.083834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.083834 (E_RNA) where: Base-Base interactions energy: -288.831 where: short stacking energy: -131.585 Base-Backbone interact. energy: -1.212 local terms energy: -130.039947 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -33.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -357.661084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.661084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.661084 (E_RNA) where: Base-Base interactions energy: -242.768 where: short stacking energy: -106.079 Base-Backbone interact. energy: 0.124 local terms energy: -115.016697 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -23.078 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: 356 Temperature: 1.200000 Total energy: -298.400318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.400318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.400318 (E_RNA) where: Base-Base interactions energy: -198.722 where: short stacking energy: -91.259 Base-Backbone interact. energy: -0.949 local terms energy: -98.729858 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -18.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -260.934919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.934919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.934919 (E_RNA) where: Base-Base interactions energy: -151.828 where: short stacking energy: -83.397 Base-Backbone interact. energy: -1.674 local terms energy: -107.433085 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -15.718 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: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -138.825767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.825767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.825767 (E_RNA) where: Base-Base interactions energy: -59.621 where: short stacking energy: -46.907 Base-Backbone interact. energy: -0.535 local terms energy: -78.669958 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -6.023 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: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -158.834384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.834384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.834384 (E_RNA) where: Base-Base interactions energy: -78.072 where: short stacking energy: -32.944 Base-Backbone interact. energy: -1.270 local terms energy: -79.492067 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: 4.126 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: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -460.839203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.839203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.839203 (E_RNA) where: Base-Base interactions energy: -315.161 where: short stacking energy: -147.354 Base-Backbone interact. energy: -0.728 local terms energy: -144.950691 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -38.817 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: 357 Temperature: 0.950000 Total energy: -442.446654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.446654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.446654 (E_RNA) where: Base-Base interactions energy: -291.909 where: short stacking energy: -138.137 Base-Backbone interact. energy: -0.282 local terms energy: -150.255824 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -43.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -442.682705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.682705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.682705 (E_RNA) where: Base-Base interactions energy: -299.267 where: short stacking energy: -139.660 Base-Backbone interact. energy: -0.184 local terms energy: -143.232066 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -43.771 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: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -420.927032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.927032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.927032 (E_RNA) where: Base-Base interactions energy: -285.148 where: short stacking energy: -128.467 Base-Backbone interact. energy: -0.257 local terms energy: -135.522255 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -30.348 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: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -433.780459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.780459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.780459 (E_RNA) where: Base-Base interactions energy: -295.041 where: short stacking energy: -127.071 Base-Backbone interact. energy: 1.207 local terms energy: -139.946495 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -363.726715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.726715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.726715 (E_RNA) where: Base-Base interactions energy: -241.807 where: short stacking energy: -111.091 Base-Backbone interact. energy: -0.495 local terms energy: -121.424836 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -29.266 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: 357 Temperature: 1.200000 Total energy: -289.826739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.826739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.826739 (E_RNA) where: Base-Base interactions energy: -183.734 where: short stacking energy: -87.150 Base-Backbone interact. energy: -0.056 local terms energy: -106.036952 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -19.323 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: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -249.665816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.665816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.665816 (E_RNA) where: Base-Base interactions energy: -152.776 where: short stacking energy: -69.250 Base-Backbone interact. energy: 0.072 local terms energy: -96.961915 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -13.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -145.776035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.776035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.776035 (E_RNA) where: Base-Base interactions energy: -66.040 where: short stacking energy: -44.693 Base-Backbone interact. energy: -0.549 local terms energy: -79.187235 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -2.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -114.890267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.890267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.890267 (E_RNA) where: Base-Base interactions energy: -36.942 where: short stacking energy: -35.708 Base-Backbone interact. energy: 2.496 local terms energy: -80.443368 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -0.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -444.329108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.329108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.329108 (E_RNA) where: Base-Base interactions energy: -306.200 where: short stacking energy: -138.624 Base-Backbone interact. energy: 0.194 local terms energy: -138.323571 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -16.270 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: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -439.956229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.956229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.956229 (E_RNA) where: Base-Base interactions energy: -291.031 where: short stacking energy: -132.239 Base-Backbone interact. energy: -0.918 local terms energy: -148.006904 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -39.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -434.442040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.442040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.442040 (E_RNA) where: Base-Base interactions energy: -297.417 where: short stacking energy: -131.554 Base-Backbone interact. energy: -0.383 local terms energy: -136.642132 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -21.689 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: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -426.280132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.280132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.280132 (E_RNA) where: Base-Base interactions energy: -288.670 where: short stacking energy: -138.068 Base-Backbone interact. energy: -0.521 local terms energy: -137.089121 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -413.695867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.695867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.695867 (E_RNA) where: Base-Base interactions energy: -282.022 where: short stacking energy: -119.085 Base-Backbone interact. energy: 2.187 local terms energy: -133.860686 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -37.074 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: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -390.795205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.795205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.795205 (E_RNA) where: Base-Base interactions energy: -263.306 where: short stacking energy: -121.781 Base-Backbone interact. energy: -0.249 local terms energy: -127.239917 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -30.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -300.306278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.306278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.306278 (E_RNA) where: Base-Base interactions energy: -202.374 where: short stacking energy: -90.076 Base-Backbone interact. energy: -1.062 local terms energy: -96.870295 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -18.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -235.303819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.303819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.303819 (E_RNA) where: Base-Base interactions energy: -149.761 where: short stacking energy: -75.848 Base-Backbone interact. energy: 0.041 local terms energy: -85.583924 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -12.280 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: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -132.835616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.835616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.835616 (E_RNA) where: Base-Base interactions energy: -53.926 where: short stacking energy: -37.953 Base-Backbone interact. energy: 3.899 local terms energy: -82.808811 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: 1.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -131.466266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.466266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.466266 (E_RNA) where: Base-Base interactions energy: -48.716 where: short stacking energy: -39.752 Base-Backbone interact. energy: 0.300 local terms energy: -83.049806 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -9.178 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: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -446.061147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.061147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.061147 (E_RNA) where: Base-Base interactions energy: -302.263 where: short stacking energy: -136.930 Base-Backbone interact. energy: -0.251 local terms energy: -143.546335 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -38.317 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: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -442.004284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.004284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.004284 (E_RNA) where: Base-Base interactions energy: -298.077 where: short stacking energy: -139.748 Base-Backbone interact. energy: -0.723 local terms energy: -143.203715 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -430.983639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.983639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.983639 (E_RNA) where: Base-Base interactions energy: -294.098 where: short stacking energy: -129.966 Base-Backbone interact. energy: -0.060 local terms energy: -136.825668 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -40.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -439.118305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.118305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.118305 (E_RNA) where: Base-Base interactions energy: -293.016 where: short stacking energy: -138.535 Base-Backbone interact. energy: 0.077 local terms energy: -146.179279 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -22.689 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: 5, replica: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -431.962067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.962067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.962067 (E_RNA) where: Base-Base interactions energy: -298.154 where: short stacking energy: -126.187 Base-Backbone interact. energy: -0.562 local terms energy: -133.246357 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -36.908 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: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -395.951228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.951228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.951228 (E_RNA) where: Base-Base interactions energy: -266.783 where: short stacking energy: -115.735 Base-Backbone interact. energy: -0.376 local terms energy: -128.792187 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -32.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -314.125766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.125766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.125766 (E_RNA) where: Base-Base interactions energy: -208.450 where: short stacking energy: -98.368 Base-Backbone interact. energy: -0.023 local terms energy: -105.653052 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -25.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -226.323056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.323056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.323056 (E_RNA) where: Base-Base interactions energy: -137.855 where: short stacking energy: -70.254 Base-Backbone interact. energy: 0.779 local terms energy: -89.247303 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -5.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -141.244474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.244474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.244474 (E_RNA) where: Base-Base interactions energy: -51.468 where: short stacking energy: -36.473 Base-Backbone interact. energy: -0.290 local terms energy: -89.486507 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: 4.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -129.701588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.701588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.701588 (E_RNA) where: Base-Base interactions energy: -50.563 where: short stacking energy: -50.203 Base-Backbone interact. energy: 1.190 local terms energy: -80.328503 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -5.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -446.803329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.803329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.803329 (E_RNA) where: Base-Base interactions energy: -295.008 where: short stacking energy: -133.753 Base-Backbone interact. energy: -0.007 local terms energy: -151.787650 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -40.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -446.259441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.259441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.259441 (E_RNA) where: Base-Base interactions energy: -296.933 where: short stacking energy: -135.324 Base-Backbone interact. energy: -0.121 local terms energy: -149.204744 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -450.665680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.665680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.665680 (E_RNA) where: Base-Base interactions energy: -300.993 where: short stacking energy: -133.588 Base-Backbone interact. energy: -0.003 local terms energy: -149.670368 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -22.173 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: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -434.758459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.758459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.758459 (E_RNA) where: Base-Base interactions energy: -296.080 where: short stacking energy: -136.025 Base-Backbone interact. energy: -0.184 local terms energy: -138.493941 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -17.229 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: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -412.660744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.660744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.660744 (E_RNA) where: Base-Base interactions energy: -287.419 where: short stacking energy: -129.090 Base-Backbone interact. energy: -0.041 local terms energy: -125.200527 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -16.100 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: 6, replica: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -421.094292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.094292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.094292 (E_RNA) where: Base-Base interactions energy: -300.004 where: short stacking energy: -126.321 Base-Backbone interact. energy: 0.086 local terms energy: -121.176394 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -36.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -323.998219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.998219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.998219 (E_RNA) where: Base-Base interactions energy: -215.443 where: short stacking energy: -92.517 Base-Backbone interact. energy: -0.252 local terms energy: -108.303362 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -20.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -236.729842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.729842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.729842 (E_RNA) where: Base-Base interactions energy: -140.501 where: short stacking energy: -76.400 Base-Backbone interact. energy: -0.427 local terms energy: -95.801350 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -7.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -131.293365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.293365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.293365 (E_RNA) where: Base-Base interactions energy: -59.813 where: short stacking energy: -41.615 Base-Backbone interact. energy: -0.350 local terms energy: -71.130871 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: 3.176 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: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -136.376117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.376117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.376117 (E_RNA) where: Base-Base interactions energy: -59.715 where: short stacking energy: -43.587 Base-Backbone interact. energy: 0.016 local terms energy: -76.677273 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: 0.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -449.872484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.872484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.872484 (E_RNA) where: Base-Base interactions energy: -308.214 where: short stacking energy: -148.151 Base-Backbone interact. energy: -0.004 local terms energy: -141.653776 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -19.843 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: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -455.592361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.592361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.592361 (E_RNA) where: Base-Base interactions energy: -305.921 where: short stacking energy: -146.503 Base-Backbone interact. energy: -0.091 local terms energy: -149.580333 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -20.449 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: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -437.467096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.467096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.467096 (E_RNA) where: Base-Base interactions energy: -294.558 where: short stacking energy: -138.691 Base-Backbone interact. energy: 1.237 local terms energy: -144.146449 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -17.285 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: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -416.815686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.815686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.815686 (E_RNA) where: Base-Base interactions energy: -281.454 where: short stacking energy: -139.505 Base-Backbone interact. energy: -0.098 local terms energy: -135.262942 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -31.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -413.699994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.699994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.699994 (E_RNA) where: Base-Base interactions energy: -277.490 where: short stacking energy: -127.387 Base-Backbone interact. energy: 0.036 local terms energy: -136.245251 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -406.821860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.821860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.821860 (E_RNA) where: Base-Base interactions energy: -274.105 where: short stacking energy: -125.771 Base-Backbone interact. energy: 1.033 local terms energy: -133.750606 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -33.208 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: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -311.710576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.710576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.710576 (E_RNA) where: Base-Base interactions energy: -206.660 where: short stacking energy: -83.834 Base-Backbone interact. energy: -1.102 local terms energy: -103.947962 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -16.702 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: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -223.462581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.462581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.462581 (E_RNA) where: Base-Base interactions energy: -128.270 where: short stacking energy: -67.971 Base-Backbone interact. energy: 1.100 local terms energy: -96.292990 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -5.920 tors. eta vs tors. theta energy: -12.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -135.896327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.896327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.896327 (E_RNA) where: Base-Base interactions energy: -62.791 where: short stacking energy: -44.622 Base-Backbone interact. energy: -0.314 local terms energy: -72.791178 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -2.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -149.817833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.817833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.817833 (E_RNA) where: Base-Base interactions energy: -58.491 where: short stacking energy: -56.744 Base-Backbone interact. energy: -0.198 local terms energy: -91.128694 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -4.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -449.228230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.228230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.228230 (E_RNA) where: Base-Base interactions energy: -309.605 where: short stacking energy: -137.095 Base-Backbone interact. energy: -0.054 local terms energy: -139.569395 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -35.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -457.504213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.504213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.504213 (E_RNA) where: Base-Base interactions energy: -307.921 where: short stacking energy: -143.091 Base-Backbone interact. energy: -0.004 local terms energy: -149.579149 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -44.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -438.103351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.103351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.103351 (E_RNA) where: Base-Base interactions energy: -283.243 where: short stacking energy: -128.373 Base-Backbone interact. energy: -0.165 local terms energy: -154.695633 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -43.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -431.394449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.394449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.394449 (E_RNA) where: Base-Base interactions energy: -294.580 where: short stacking energy: -120.530 Base-Backbone interact. energy: -0.562 local terms energy: -136.252183 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -435.172203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.172203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.172203 (E_RNA) where: Base-Base interactions energy: -299.779 where: short stacking energy: -134.047 Base-Backbone interact. energy: 0.593 local terms energy: -135.985749 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -417.042147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.042147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.042147 (E_RNA) where: Base-Base interactions energy: -281.971 where: short stacking energy: -132.621 Base-Backbone interact. energy: 0.106 local terms energy: -135.177633 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -21.312 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: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -338.532931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.532931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.532931 (E_RNA) where: Base-Base interactions energy: -211.148 where: short stacking energy: -110.483 Base-Backbone interact. energy: -0.138 local terms energy: -127.246807 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -32.755 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: 362 Temperature: 1.250000 Total energy: -236.900586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.900586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.900586 (E_RNA) where: Base-Base interactions energy: -125.511 where: short stacking energy: -63.526 Base-Backbone interact. energy: -0.351 local terms energy: -111.038835 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -14.811 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: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -137.967348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.967348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.967348 (E_RNA) where: Base-Base interactions energy: -43.172 where: short stacking energy: -37.665 Base-Backbone interact. energy: -0.567 local terms energy: -94.228939 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -20.014 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: 362 Temperature: 1.350000 Total energy: -130.087131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.087131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.087131 (E_RNA) where: Base-Base interactions energy: -48.489 where: short stacking energy: -39.234 Base-Backbone interact. energy: 0.292 local terms energy: -81.890543 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -5.396 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: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -451.002069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.002069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.002069 (E_RNA) where: Base-Base interactions energy: -307.156 where: short stacking energy: -133.514 Base-Backbone interact. energy: -1.138 local terms energy: -142.708145 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -20.423 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: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -464.793806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.793806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.793806 (E_RNA) where: Base-Base interactions energy: -305.544 where: short stacking energy: -141.556 Base-Backbone interact. energy: -0.583 local terms energy: -158.667586 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -44.503 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: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -445.124989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.124989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.124989 (E_RNA) where: Base-Base interactions energy: -296.627 where: short stacking energy: -144.647 Base-Backbone interact. energy: -0.007 local terms energy: -148.491369 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -418.551168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.551168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.551168 (E_RNA) where: Base-Base interactions energy: -283.044 where: short stacking energy: -115.053 Base-Backbone interact. energy: -0.830 local terms energy: -134.677441 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -30.995 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: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -421.527258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.527258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.527258 (E_RNA) where: Base-Base interactions energy: -288.514 where: short stacking energy: -121.935 Base-Backbone interact. energy: -0.322 local terms energy: -132.691011 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -27.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -416.890854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.890854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.890854 (E_RNA) where: Base-Base interactions energy: -277.213 where: short stacking energy: -131.729 Base-Backbone interact. energy: -0.002 local terms energy: -139.675829 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -42.356 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: 363 Temperature: 1.200000 Total energy: -324.339059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.339059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.339059 (E_RNA) where: Base-Base interactions energy: -215.194 where: short stacking energy: -89.321 Base-Backbone interact. energy: -0.645 local terms energy: -108.500488 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -18.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -227.628781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.628781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.628781 (E_RNA) where: Base-Base interactions energy: -132.924 where: short stacking energy: -68.258 Base-Backbone interact. energy: 1.073 local terms energy: -95.778205 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -3.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -133.204589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.204589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.204589 (E_RNA) where: Base-Base interactions energy: -42.286 where: short stacking energy: -42.286 Base-Backbone interact. energy: -0.443 local terms energy: -90.475736 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -2.882 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: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -151.886650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.886650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.886650 (E_RNA) where: Base-Base interactions energy: -61.925 where: short stacking energy: -46.171 Base-Backbone interact. energy: 0.112 local terms energy: -90.073566 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: 3.460 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: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -458.072413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.072413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.072413 (E_RNA) where: Base-Base interactions energy: -306.937 where: short stacking energy: -149.914 Base-Backbone interact. energy: -0.197 local terms energy: -150.938508 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -43.643 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: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -454.123980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.123980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.123980 (E_RNA) where: Base-Base interactions energy: -306.636 where: short stacking energy: -139.847 Base-Backbone interact. energy: -0.748 local terms energy: -146.739408 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -21.050 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: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -440.654626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.654626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.654626 (E_RNA) where: Base-Base interactions energy: -304.691 where: short stacking energy: -143.255 Base-Backbone interact. energy: 0.595 local terms energy: -136.558551 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -43.714 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: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -414.294558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.294558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.294558 (E_RNA) where: Base-Base interactions energy: -284.408 where: short stacking energy: -118.603 Base-Backbone interact. energy: -0.151 local terms energy: -129.735285 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -420.669638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.669638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.669638 (E_RNA) where: Base-Base interactions energy: -288.363 where: short stacking energy: -127.558 Base-Backbone interact. energy: -0.209 local terms energy: -132.097529 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -36.251 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: 364 Temperature: 1.150000 Total energy: -379.898013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.898013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.898013 (E_RNA) where: Base-Base interactions energy: -253.061 where: short stacking energy: -118.837 Base-Backbone interact. energy: -0.158 local terms energy: -126.679287 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -27.849 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: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -318.355242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.355242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.355242 (E_RNA) where: Base-Base interactions energy: -202.989 where: short stacking energy: -82.126 Base-Backbone interact. energy: -0.939 local terms energy: -114.427894 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -22.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -226.882492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.882492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.882492 (E_RNA) where: Base-Base interactions energy: -145.778 where: short stacking energy: -71.285 Base-Backbone interact. energy: 0.025 local terms energy: -81.129444 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -8.198 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: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -142.384770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.384770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.384770 (E_RNA) where: Base-Base interactions energy: -49.462 where: short stacking energy: -39.047 Base-Backbone interact. energy: 0.122 local terms energy: -93.043860 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: 1.733 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: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -136.655166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.655166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.655166 (E_RNA) where: Base-Base interactions energy: -59.936 where: short stacking energy: -54.022 Base-Backbone interact. energy: -0.405 local terms energy: -76.314273 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -1.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -453.884675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.884675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.884675 (E_RNA) where: Base-Base interactions energy: -305.354 where: short stacking energy: -140.020 Base-Backbone interact. energy: 0.208 local terms energy: -148.738493 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -38.605 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: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -456.215325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.215325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.215325 (E_RNA) where: Base-Base interactions energy: -310.416 where: short stacking energy: -145.743 Base-Backbone interact. energy: -0.112 local terms energy: -145.687609 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -44.811 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: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -447.780548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.780548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.780548 (E_RNA) where: Base-Base interactions energy: -305.558 where: short stacking energy: -143.716 Base-Backbone interact. energy: -0.438 local terms energy: -141.784142 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -40.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -426.224904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.224904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.224904 (E_RNA) where: Base-Base interactions energy: -296.778 where: short stacking energy: -130.140 Base-Backbone interact. energy: -0.710 local terms energy: -128.736413 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -40.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -413.304096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.304096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.304096 (E_RNA) where: Base-Base interactions energy: -279.349 where: short stacking energy: -116.066 Base-Backbone interact. energy: -0.123 local terms energy: -133.832264 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -34.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -370.179458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.179458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.179458 (E_RNA) where: Base-Base interactions energy: -247.086 where: short stacking energy: -108.417 Base-Backbone interact. energy: -0.122 local terms energy: -122.971005 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -28.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -303.194815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.194815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.194815 (E_RNA) where: Base-Base interactions energy: -196.912 where: short stacking energy: -92.528 Base-Backbone interact. energy: -0.592 local terms energy: -105.691438 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: -17.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -208.193790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.193790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.193790 (E_RNA) where: Base-Base interactions energy: -123.412 where: short stacking energy: -78.327 Base-Backbone interact. energy: -1.280 local terms energy: -83.501071 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -6.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -215.826734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.826734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.826734 (E_RNA) where: Base-Base interactions energy: -128.590 where: short stacking energy: -59.923 Base-Backbone interact. energy: -0.589 local terms energy: -86.646865 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -1.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -136.807074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.807074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.807074 (E_RNA) where: Base-Base interactions energy: -48.060 where: short stacking energy: -44.829 Base-Backbone interact. energy: -0.275 local terms energy: -88.472097 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -4.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -459.122622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.122622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.122622 (E_RNA) where: Base-Base interactions energy: -312.620 where: short stacking energy: -145.222 Base-Backbone interact. energy: -0.156 local terms energy: -146.346673 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -42.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -458.919456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.919456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.919456 (E_RNA) where: Base-Base interactions energy: -309.430 where: short stacking energy: -140.892 Base-Backbone interact. energy: -0.227 local terms energy: -149.262555 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -46.227 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: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -450.864869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.864869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.864869 (E_RNA) where: Base-Base interactions energy: -314.668 where: short stacking energy: -142.767 Base-Backbone interact. energy: -0.210 local terms energy: -135.987502 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -41.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -428.134234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.134234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.134234 (E_RNA) where: Base-Base interactions energy: -293.992 where: short stacking energy: -127.409 Base-Backbone interact. energy: -0.053 local terms energy: -134.088991 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -24.049 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: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -416.417841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.417841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.417841 (E_RNA) where: Base-Base interactions energy: -282.183 where: short stacking energy: -126.243 Base-Backbone interact. energy: -1.146 local terms energy: -133.088918 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -34.632 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: 6, replica: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -384.511915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.511915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.511915 (E_RNA) where: Base-Base interactions energy: -264.682 where: short stacking energy: -120.415 Base-Backbone interact. energy: -0.248 local terms energy: -119.582719 where: bonds (distance) C4'-P energy: -10.761 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -31.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -235.534205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.534205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.534205 (E_RNA) where: Base-Base interactions energy: -143.124 where: short stacking energy: -62.181 Base-Backbone interact. energy: -0.494 local terms energy: -91.916854 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -6.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -299.809896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.809896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.809896 (E_RNA) where: Base-Base interactions energy: -200.017 where: short stacking energy: -103.399 Base-Backbone interact. energy: 0.634 local terms energy: -100.427060 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -15.499 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: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -227.772568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.772568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.772568 (E_RNA) where: Base-Base interactions energy: -135.389 where: short stacking energy: -59.658 Base-Backbone interact. energy: -0.325 local terms energy: -92.058156 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -4.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -149.822276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.822276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.822276 (E_RNA) where: Base-Base interactions energy: -70.397 where: short stacking energy: -37.937 Base-Backbone interact. energy: -1.045 local terms energy: -78.380409 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -17.261 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: 367 Temperature: 0.900000 Total energy: -456.789146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.789146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.789146 (E_RNA) where: Base-Base interactions energy: -310.786 where: short stacking energy: -146.555 Base-Backbone interact. energy: -0.008 local terms energy: -145.994722 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -43.751 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: 367 Temperature: 0.950000 Total energy: -469.771733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.771733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.771733 (E_RNA) where: Base-Base interactions energy: -317.848 where: short stacking energy: -152.706 Base-Backbone interact. energy: -0.499 local terms energy: -151.424517 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -453.864360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.864360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.864360 (E_RNA) where: Base-Base interactions energy: -310.555 where: short stacking energy: -141.042 Base-Backbone interact. energy: -0.999 local terms energy: -142.309991 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -438.054670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.054670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.054670 (E_RNA) where: Base-Base interactions energy: -299.052 where: short stacking energy: -134.658 Base-Backbone interact. energy: -0.249 local terms energy: -138.752938 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -391.125648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.125648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.125648 (E_RNA) where: Base-Base interactions energy: -264.617 where: short stacking energy: -126.217 Base-Backbone interact. energy: 0.760 local terms energy: -127.268467 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -32.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -255.701637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.701637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.701637 (E_RNA) where: Base-Base interactions energy: -155.861 where: short stacking energy: -82.134 Base-Backbone interact. energy: -0.598 local terms energy: -99.242047 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -20.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -380.767222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.767222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.767222 (E_RNA) where: Base-Base interactions energy: -247.452 where: short stacking energy: -116.343 Base-Backbone interact. energy: -3.438 local terms energy: -129.877086 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -35.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -307.484971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.484971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.484971 (E_RNA) where: Base-Base interactions energy: -206.035 where: short stacking energy: -90.922 Base-Backbone interact. energy: -0.285 local terms energy: -101.164747 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -23.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -233.685284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.685284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.685284 (E_RNA) where: Base-Base interactions energy: -134.113 where: short stacking energy: -87.930 Base-Backbone interact. energy: -0.286 local terms energy: -99.287120 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -15.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -132.032725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.032725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.032725 (E_RNA) where: Base-Base interactions energy: -53.583 where: short stacking energy: -28.789 Base-Backbone interact. energy: 0.039 local terms energy: -78.488666 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -15.961 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: 368 Temperature: 0.900000 Total energy: -456.855850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.855850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.855850 (E_RNA) where: Base-Base interactions energy: -310.082 where: short stacking energy: -152.679 Base-Backbone interact. energy: -0.015 local terms energy: -146.758955 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -454.028520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.028520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.028520 (E_RNA) where: Base-Base interactions energy: -307.149 where: short stacking energy: -138.267 Base-Backbone interact. energy: -0.215 local terms energy: -146.664365 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -42.357 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: 368 Temperature: 1.000000 Total energy: -437.450143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.450143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.450143 (E_RNA) where: Base-Base interactions energy: -291.778 where: short stacking energy: -129.830 Base-Backbone interact. energy: -0.110 local terms energy: -145.562735 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -432.946206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.946206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.946206 (E_RNA) where: Base-Base interactions energy: -295.244 where: short stacking energy: -134.729 Base-Backbone interact. energy: -0.098 local terms energy: -137.604254 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -45.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -391.187225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.187225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.187225 (E_RNA) where: Base-Base interactions energy: -264.626 where: short stacking energy: -124.420 Base-Backbone interact. energy: -1.080 local terms energy: -125.480972 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -30.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -298.129863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.129863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.129863 (E_RNA) where: Base-Base interactions energy: -180.797 where: short stacking energy: -83.469 Base-Backbone interact. energy: -0.803 local terms energy: -116.529543 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -21.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -296.041070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.041070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.041070 (E_RNA) where: Base-Base interactions energy: -194.256 where: short stacking energy: -89.044 Base-Backbone interact. energy: 1.876 local terms energy: -103.660779 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -15.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -356.759547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.759547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.759547 (E_RNA) where: Base-Base interactions energy: -240.410 where: short stacking energy: -94.820 Base-Backbone interact. energy: -0.106 local terms energy: -116.243033 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -24.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -128.442676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.442676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.442676 (E_RNA) where: Base-Base interactions energy: -47.842 where: short stacking energy: -41.996 Base-Backbone interact. energy: -0.059 local terms energy: -80.542039 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -3.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -202.143950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.143950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.143950 (E_RNA) where: Base-Base interactions energy: -110.713 where: short stacking energy: -71.664 Base-Backbone interact. energy: -0.527 local terms energy: -90.903717 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -12.854 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: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -464.047821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.047821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.047821 (E_RNA) where: Base-Base interactions energy: -304.894 where: short stacking energy: -138.639 Base-Backbone interact. energy: -0.013 local terms energy: -159.141440 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -23.613 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: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -461.124743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.124743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.124743 (E_RNA) where: Base-Base interactions energy: -313.573 where: short stacking energy: -143.162 Base-Backbone interact. energy: 0.470 local terms energy: -148.022462 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -453.212350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.212350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.212350 (E_RNA) where: Base-Base interactions energy: -310.344 where: short stacking energy: -141.118 Base-Backbone interact. energy: -0.425 local terms energy: -142.443669 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -39.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -436.340819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.340819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.340819 (E_RNA) where: Base-Base interactions energy: -289.876 where: short stacking energy: -140.457 Base-Backbone interact. energy: -0.056 local terms energy: -146.409407 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -43.969 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: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -411.124972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.124972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.124972 (E_RNA) where: Base-Base interactions energy: -280.687 where: short stacking energy: -124.445 Base-Backbone interact. energy: -0.865 local terms energy: -129.572953 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -35.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -314.903910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.903910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.903910 (E_RNA) where: Base-Base interactions energy: -209.200 where: short stacking energy: -92.980 Base-Backbone interact. energy: -0.154 local terms energy: -105.549468 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -20.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -281.409936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.409936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.409936 (E_RNA) where: Base-Base interactions energy: -178.593 where: short stacking energy: -81.176 Base-Backbone interact. energy: -1.717 local terms energy: -101.099583 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -17.054 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: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -335.123922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.123922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.123922 (E_RNA) where: Base-Base interactions energy: -226.608 where: short stacking energy: -102.302 Base-Backbone interact. energy: -0.348 local terms energy: -108.167753 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -20.236 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: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -145.428784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.428784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.428784 (E_RNA) where: Base-Base interactions energy: -49.751 where: short stacking energy: -49.299 Base-Backbone interact. energy: -0.227 local terms energy: -95.451272 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -7.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -231.065650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.065650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.065650 (E_RNA) where: Base-Base interactions energy: -141.190 where: short stacking energy: -66.364 Base-Backbone interact. energy: -0.662 local terms energy: -89.213933 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -13.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -469.447572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.447572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.447572 (E_RNA) where: Base-Base interactions energy: -315.942 where: short stacking energy: -154.774 Base-Backbone interact. energy: -0.006 local terms energy: -153.500015 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -48.558 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: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -454.741585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.741585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.741585 (E_RNA) where: Base-Base interactions energy: -308.416 where: short stacking energy: -137.760 Base-Backbone interact. energy: -1.968 local terms energy: -144.357251 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -40.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -430.064330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.064330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.064330 (E_RNA) where: Base-Base interactions energy: -288.808 where: short stacking energy: -131.126 Base-Backbone interact. energy: -0.200 local terms energy: -141.055892 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -42.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -433.351387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.351387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.351387 (E_RNA) where: Base-Base interactions energy: -293.750 where: short stacking energy: -128.894 Base-Backbone interact. energy: -0.610 local terms energy: -138.990894 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -19.537 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: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -391.155762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.155762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.155762 (E_RNA) where: Base-Base interactions energy: -252.465 where: short stacking energy: -112.133 Base-Backbone interact. energy: -0.733 local terms energy: -137.957318 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -30.668 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: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -316.062701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.062701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.062701 (E_RNA) where: Base-Base interactions energy: -202.666 where: short stacking energy: -96.053 Base-Backbone interact. energy: 0.009 local terms energy: -113.405579 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -17.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -327.859080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.859080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.859080 (E_RNA) where: Base-Base interactions energy: -224.918 where: short stacking energy: -89.041 Base-Backbone interact. energy: 0.004 local terms energy: -102.944865 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -19.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -240.710813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.710813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.710813 (E_RNA) where: Base-Base interactions energy: -139.232 where: short stacking energy: -62.326 Base-Backbone interact. energy: -1.200 local terms energy: -100.279095 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -5.918 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: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -187.656504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.656504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.656504 (E_RNA) where: Base-Base interactions energy: -98.800 where: short stacking energy: -53.727 Base-Backbone interact. energy: 0.652 local terms energy: -89.508495 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -0.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -143.715864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.715864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.715864 (E_RNA) where: Base-Base interactions energy: -66.000 where: short stacking energy: -41.782 Base-Backbone interact. energy: -0.382 local terms energy: -77.333836 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -2.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -463.275552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.275552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.275552 (E_RNA) where: Base-Base interactions energy: -312.679 where: short stacking energy: -149.392 Base-Backbone interact. energy: -0.016 local terms energy: -150.579952 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -459.951546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.951546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.951546 (E_RNA) where: Base-Base interactions energy: -305.652 where: short stacking energy: -139.938 Base-Backbone interact. energy: 0.264 local terms energy: -154.563800 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -18.126 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: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -453.347010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.347010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.347010 (E_RNA) where: Base-Base interactions energy: -307.019 where: short stacking energy: -135.357 Base-Backbone interact. energy: -0.010 local terms energy: -146.318621 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -42.420 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: 371 Temperature: 1.050000 Total energy: -439.326606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.326606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.326606 (E_RNA) where: Base-Base interactions energy: -304.212 where: short stacking energy: -148.110 Base-Backbone interact. energy: -0.008 local terms energy: -135.106430 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -22.358 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: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -387.796280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.796280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.796280 (E_RNA) where: Base-Base interactions energy: -268.450 where: short stacking energy: -122.081 Base-Backbone interact. energy: -0.187 local terms energy: -119.159245 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -33.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -395.978180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.978180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.978180 (E_RNA) where: Base-Base interactions energy: -268.872 where: short stacking energy: -123.711 Base-Backbone interact. energy: 0.384 local terms energy: -127.490002 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -31.763 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: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -289.383388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.383388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.383388 (E_RNA) where: Base-Base interactions energy: -170.100 where: short stacking energy: -83.752 Base-Backbone interact. energy: -0.348 local terms energy: -118.934908 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -21.877 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: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -222.174111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.174111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.174111 (E_RNA) where: Base-Base interactions energy: -140.199 where: short stacking energy: -78.341 Base-Backbone interact. energy: -0.191 local terms energy: -81.784407 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -12.864 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -7.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -260.562454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.562454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.562454 (E_RNA) where: Base-Base interactions energy: -163.699 where: short stacking energy: -74.361 Base-Backbone interact. energy: 0.743 local terms energy: -97.606580 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -13.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -128.373337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.373337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.373337 (E_RNA) where: Base-Base interactions energy: -46.751 where: short stacking energy: -44.039 Base-Backbone interact. energy: -0.201 local terms energy: -81.420575 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: -4.502 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: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -472.043232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.043232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.043232 (E_RNA) where: Base-Base interactions energy: -313.171 where: short stacking energy: -147.835 Base-Backbone interact. energy: -0.011 local terms energy: -158.861427 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -44.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -442.778322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.778322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.778322 (E_RNA) where: Base-Base interactions energy: -297.854 where: short stacking energy: -134.231 Base-Backbone interact. energy: -0.236 local terms energy: -144.687702 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -17.762 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: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -452.083053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.083053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.083053 (E_RNA) where: Base-Base interactions energy: -312.306 where: short stacking energy: -137.853 Base-Backbone interact. energy: -0.118 local terms energy: -139.659444 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -35.808 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: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -427.594448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.594448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.594448 (E_RNA) where: Base-Base interactions energy: -287.515 where: short stacking energy: -126.617 Base-Backbone interact. energy: 0.106 local terms energy: -140.185407 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -35.139 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: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -379.918918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.918918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.918918 (E_RNA) where: Base-Base interactions energy: -258.883 where: short stacking energy: -114.400 Base-Backbone interact. energy: -0.128 local terms energy: -120.907930 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -26.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -386.878455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.878455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.878455 (E_RNA) where: Base-Base interactions energy: -262.763 where: short stacking energy: -109.945 Base-Backbone interact. energy: -0.701 local terms energy: -123.414831 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -34.242 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: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -304.300545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.300545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.300545 (E_RNA) where: Base-Base interactions energy: -204.128 where: short stacking energy: -91.853 Base-Backbone interact. energy: -0.004 local terms energy: -100.168546 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -13.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -217.653563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.653563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.653563 (E_RNA) where: Base-Base interactions energy: -125.035 where: short stacking energy: -69.585 Base-Backbone interact. energy: -0.315 local terms energy: -92.303050 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -11.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -229.584719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.584719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.584719 (E_RNA) where: Base-Base interactions energy: -124.865 where: short stacking energy: -60.963 Base-Backbone interact. energy: -0.325 local terms energy: -104.395625 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -8.305 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: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -140.590126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.590126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.590126 (E_RNA) where: Base-Base interactions energy: -44.912 where: short stacking energy: -43.115 Base-Backbone interact. energy: -0.827 local terms energy: -94.851613 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -13.124 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: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -462.125583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.125583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.125583 (E_RNA) where: Base-Base interactions energy: -307.456 where: short stacking energy: -140.832 Base-Backbone interact. energy: -0.099 local terms energy: -154.571107 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -43.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -460.876813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.876813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.876813 (E_RNA) where: Base-Base interactions energy: -319.371 where: short stacking energy: -142.005 Base-Backbone interact. energy: -0.172 local terms energy: -141.333801 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -450.470942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.470942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.470942 (E_RNA) where: Base-Base interactions energy: -299.096 where: short stacking energy: -133.055 Base-Backbone interact. energy: -0.129 local terms energy: -151.246713 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -39.803 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: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -432.891050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.891050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.891050 (E_RNA) where: Base-Base interactions energy: -286.046 where: short stacking energy: -138.390 Base-Backbone interact. energy: -0.214 local terms energy: -146.631198 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -41.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -395.322114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.322114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.322114 (E_RNA) where: Base-Base interactions energy: -263.084 where: short stacking energy: -117.583 Base-Backbone interact. energy: 0.085 local terms energy: -132.323256 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -19.238 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: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -390.786769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.786769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.786769 (E_RNA) where: Base-Base interactions energy: -265.265 where: short stacking energy: -123.915 Base-Backbone interact. energy: -0.179 local terms energy: -125.343002 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -34.080 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: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -273.900239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.900239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.900239 (E_RNA) where: Base-Base interactions energy: -165.250 where: short stacking energy: -83.171 Base-Backbone interact. energy: -0.314 local terms energy: -108.336965 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -14.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -243.352808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.352808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.352808 (E_RNA) where: Base-Base interactions energy: -145.683 where: short stacking energy: -88.701 Base-Backbone interact. energy: -0.362 local terms energy: -97.307331 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -14.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -213.104011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.104011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.104011 (E_RNA) where: Base-Base interactions energy: -135.367 where: short stacking energy: -66.006 Base-Backbone interact. energy: 0.934 local terms energy: -78.671419 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -6.214 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: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -127.507053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.507053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.507053 (E_RNA) where: Base-Base interactions energy: -54.225 where: short stacking energy: -33.836 Base-Backbone interact. energy: -0.271 local terms energy: -73.010625 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: 7.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -454.543071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.543071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.543071 (E_RNA) where: Base-Base interactions energy: -314.545 where: short stacking energy: -150.477 Base-Backbone interact. energy: -0.427 local terms energy: -139.571129 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -17.698 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: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -460.867122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.867122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.867122 (E_RNA) where: Base-Base interactions energy: -311.371 where: short stacking energy: -148.818 Base-Backbone interact. energy: -0.122 local terms energy: -149.373760 where: bonds (distance) C4'-P energy: -33.488 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -16.993 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: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -444.644586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.644586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.644586 (E_RNA) where: Base-Base interactions energy: -305.438 where: short stacking energy: -140.210 Base-Backbone interact. energy: -0.001 local terms energy: -139.205472 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -44.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -422.415905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.415905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.415905 (E_RNA) where: Base-Base interactions energy: -288.378 where: short stacking energy: -115.742 Base-Backbone interact. energy: -0.301 local terms energy: -133.736852 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -40.714 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: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -408.052494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.052494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.052494 (E_RNA) where: Base-Base interactions energy: -277.495 where: short stacking energy: -129.614 Base-Backbone interact. energy: -0.124 local terms energy: -130.433832 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -32.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -410.151250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.151250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.151250 (E_RNA) where: Base-Base interactions energy: -275.757 where: short stacking energy: -111.502 Base-Backbone interact. energy: -0.184 local terms energy: -134.210270 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -31.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -231.243901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.243901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.243901 (E_RNA) where: Base-Base interactions energy: -137.259 where: short stacking energy: -68.279 Base-Backbone interact. energy: 0.515 local terms energy: -94.500237 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -4.878 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: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -245.314671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.314671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.314671 (E_RNA) where: Base-Base interactions energy: -136.183 where: short stacking energy: -75.903 Base-Backbone interact. energy: 0.055 local terms energy: -109.186699 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -22.091 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: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -231.388681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.388681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.388681 (E_RNA) where: Base-Base interactions energy: -120.691 where: short stacking energy: -68.036 Base-Backbone interact. energy: -0.270 local terms energy: -110.427106 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -9.954 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: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -131.516785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.516785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.516785 (E_RNA) where: Base-Base interactions energy: -42.731 where: short stacking energy: -31.874 Base-Backbone interact. energy: -0.982 local terms energy: -87.804178 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: 2.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -457.460599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.460599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.460599 (E_RNA) where: Base-Base interactions energy: -309.576 where: short stacking energy: -138.371 Base-Backbone interact. energy: -0.010 local terms energy: -147.873730 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -39.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -463.761330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.761330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.761330 (E_RNA) where: Base-Base interactions energy: -315.489 where: short stacking energy: -136.450 Base-Backbone interact. energy: -1.218 local terms energy: -147.054435 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -43.811 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: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -441.863461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.863461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.863461 (E_RNA) where: Base-Base interactions energy: -291.916 where: short stacking energy: -142.241 Base-Backbone interact. energy: -0.105 local terms energy: -149.843180 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -46.234 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: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -450.370234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.370234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.370234 (E_RNA) where: Base-Base interactions energy: -295.932 where: short stacking energy: -150.217 Base-Backbone interact. energy: -0.009 local terms energy: -154.428880 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -44.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -389.041452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.041452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.041452 (E_RNA) where: Base-Base interactions energy: -270.795 where: short stacking energy: -115.520 Base-Backbone interact. energy: -0.539 local terms energy: -117.707332 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -25.230 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: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -385.373431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.373431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.373431 (E_RNA) where: Base-Base interactions energy: -268.677 where: short stacking energy: -105.866 Base-Backbone interact. energy: -0.087 local terms energy: -116.609162 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -32.895 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: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -222.567516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.567516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.567516 (E_RNA) where: Base-Base interactions energy: -118.426 where: short stacking energy: -64.335 Base-Backbone interact. energy: -0.406 local terms energy: -103.735193 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -19.994 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: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -239.383995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.383995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.383995 (E_RNA) where: Base-Base interactions energy: -138.590 where: short stacking energy: -68.524 Base-Backbone interact. energy: -0.241 local terms energy: -100.552946 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -11.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -228.357562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.357562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.357562 (E_RNA) where: Base-Base interactions energy: -124.189 where: short stacking energy: -72.245 Base-Backbone interact. energy: -0.315 local terms energy: -103.853535 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -12.105 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: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -144.707955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.707955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.707955 (E_RNA) where: Base-Base interactions energy: -68.715 where: short stacking energy: -48.184 Base-Backbone interact. energy: -0.196 local terms energy: -75.796798 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -13.000 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: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -469.074454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.074454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.074454 (E_RNA) where: Base-Base interactions energy: -315.074 where: short stacking energy: -146.443 Base-Backbone interact. energy: -1.305 local terms energy: -152.695551 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -24.792 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: 2, replica: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -440.629225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.629225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.629225 (E_RNA) where: Base-Base interactions energy: -290.466 where: short stacking energy: -137.563 Base-Backbone interact. energy: -0.005 local terms energy: -150.158295 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -44.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -448.614138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.614138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.614138 (E_RNA) where: Base-Base interactions energy: -299.168 where: short stacking energy: -147.179 Base-Backbone interact. energy: -0.013 local terms energy: -149.433203 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -45.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -432.181715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.181715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.181715 (E_RNA) where: Base-Base interactions energy: -295.658 where: short stacking energy: -131.225 Base-Backbone interact. energy: -0.075 local terms energy: -136.448690 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -39.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -405.338597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.338597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.338597 (E_RNA) where: Base-Base interactions energy: -286.976 where: short stacking energy: -130.063 Base-Backbone interact. energy: -0.399 local terms energy: -117.963597 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -31.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -403.763841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.763841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.763841 (E_RNA) where: Base-Base interactions energy: -274.105 where: short stacking energy: -130.200 Base-Backbone interact. energy: -0.380 local terms energy: -129.278614 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -34.761 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: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -246.660534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.660534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.660534 (E_RNA) where: Base-Base interactions energy: -147.324 where: short stacking energy: -87.648 Base-Backbone interact. energy: -0.598 local terms energy: -98.738159 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -11.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -234.318208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.318208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.318208 (E_RNA) where: Base-Base interactions energy: -141.170 where: short stacking energy: -65.271 Base-Backbone interact. energy: 1.108 local terms energy: -94.256033 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -9.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -245.841767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.841767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.841767 (E_RNA) where: Base-Base interactions energy: -141.298 where: short stacking energy: -77.844 Base-Backbone interact. energy: -1.343 local terms energy: -103.200589 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -18.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -118.110189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.110189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.110189 (E_RNA) where: Base-Base interactions energy: -52.171 where: short stacking energy: -45.612 Base-Backbone interact. energy: 3.398 local terms energy: -69.337471 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -1.238 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: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -466.910979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.910979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.910979 (E_RNA) where: Base-Base interactions energy: -325.155 where: short stacking energy: -143.871 Base-Backbone interact. energy: -0.011 local terms energy: -141.744947 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -41.483 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: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -448.749520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.749520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.749520 (E_RNA) where: Base-Base interactions energy: -311.751 where: short stacking energy: -135.892 Base-Backbone interact. energy: -0.060 local terms energy: -136.939127 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -41.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -440.544406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.544406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.544406 (E_RNA) where: Base-Base interactions energy: -297.951 where: short stacking energy: -139.302 Base-Backbone interact. energy: -0.055 local terms energy: -142.539024 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -18.211 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: 4, replica: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -437.792610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.792610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.792610 (E_RNA) where: Base-Base interactions energy: -298.093 where: short stacking energy: -128.816 Base-Backbone interact. energy: -0.270 local terms energy: -139.429441 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -35.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -421.538960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.538960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.538960 (E_RNA) where: Base-Base interactions energy: -281.000 where: short stacking energy: -123.335 Base-Backbone interact. energy: 0.085 local terms energy: -140.624750 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -404.203655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.203655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.203655 (E_RNA) where: Base-Base interactions energy: -284.591 where: short stacking energy: -129.308 Base-Backbone interact. energy: -0.755 local terms energy: -118.858094 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -13.230 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: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -241.130916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.130916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.130916 (E_RNA) where: Base-Base interactions energy: -142.970 where: short stacking energy: -87.633 Base-Backbone interact. energy: -0.441 local terms energy: -97.720252 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -12.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -260.131247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.131247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.131247 (E_RNA) where: Base-Base interactions energy: -150.626 where: short stacking energy: -78.925 Base-Backbone interact. energy: -0.309 local terms energy: -109.196042 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -17.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -233.633678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.633678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.633678 (E_RNA) where: Base-Base interactions energy: -141.737 where: short stacking energy: -64.312 Base-Backbone interact. energy: -0.241 local terms energy: -91.654964 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -8.003 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: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -132.941371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.941371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.941371 (E_RNA) where: Base-Base interactions energy: -61.382 where: short stacking energy: -31.029 Base-Backbone interact. energy: 0.636 local terms energy: -72.195407 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -0.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -470.036526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.036526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.036526 (E_RNA) where: Base-Base interactions energy: -314.425 where: short stacking energy: -142.396 Base-Backbone interact. energy: -0.726 local terms energy: -154.885605 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -42.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -450.621533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.621533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.621533 (E_RNA) where: Base-Base interactions energy: -307.910 where: short stacking energy: -139.392 Base-Backbone interact. energy: -0.239 local terms energy: -142.472977 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -18.065 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: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -453.107128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.107128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.107128 (E_RNA) where: Base-Base interactions energy: -297.395 where: short stacking energy: -136.849 Base-Backbone interact. energy: 0.100 local terms energy: -155.812406 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -437.771137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.771137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.771137 (E_RNA) where: Base-Base interactions energy: -292.549 where: short stacking energy: -134.537 Base-Backbone interact. energy: -0.544 local terms energy: -144.677691 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -40.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -418.334058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.334058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.334058 (E_RNA) where: Base-Base interactions energy: -278.274 where: short stacking energy: -127.334 Base-Backbone interact. energy: -0.108 local terms energy: -139.952205 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -20.241 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: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -417.046769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.046769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.046769 (E_RNA) where: Base-Base interactions energy: -278.546 where: short stacking energy: -124.007 Base-Backbone interact. energy: 2.013 local terms energy: -140.513868 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -37.251 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: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -243.920481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.920481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.920481 (E_RNA) where: Base-Base interactions energy: -139.343 where: short stacking energy: -76.044 Base-Backbone interact. energy: 0.583 local terms energy: -105.160588 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -14.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -240.891513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.891513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.891513 (E_RNA) where: Base-Base interactions energy: -142.186 where: short stacking energy: -84.861 Base-Backbone interact. energy: 0.510 local terms energy: -99.215526 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -15.589 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: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -216.832296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.832296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.832296 (E_RNA) where: Base-Base interactions energy: -121.467 where: short stacking energy: -64.186 Base-Backbone interact. energy: -0.135 local terms energy: -95.230709 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -9.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -137.256636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.256636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.256636 (E_RNA) where: Base-Base interactions energy: -56.333 where: short stacking energy: -50.253 Base-Backbone interact. energy: 0.057 local terms energy: -80.981010 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -2.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -479.357284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.357284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.357284 (E_RNA) where: Base-Base interactions energy: -328.168 where: short stacking energy: -148.964 Base-Backbone interact. energy: -0.051 local terms energy: -151.138276 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -41.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -458.008359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.008359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.008359 (E_RNA) where: Base-Base interactions energy: -316.279 where: short stacking energy: -147.014 Base-Backbone interact. energy: -0.137 local terms energy: -141.592824 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -39.590 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: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -430.035580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.035580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.035580 (E_RNA) where: Base-Base interactions energy: -296.835 where: short stacking energy: -125.126 Base-Backbone interact. energy: -0.031 local terms energy: -133.170088 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -446.386286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.386286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.386286 (E_RNA) where: Base-Base interactions energy: -301.051 where: short stacking energy: -149.296 Base-Backbone interact. energy: -0.148 local terms energy: -145.187237 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -42.027 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: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -432.215837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.215837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.215837 (E_RNA) where: Base-Base interactions energy: -289.540 where: short stacking energy: -133.742 Base-Backbone interact. energy: -0.105 local terms energy: -142.570315 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -43.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -399.951134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.951134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.951134 (E_RNA) where: Base-Base interactions energy: -268.198 where: short stacking energy: -123.552 Base-Backbone interact. energy: -0.244 local terms energy: -131.509009 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -35.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -232.267630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.267630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.267630 (E_RNA) where: Base-Base interactions energy: -131.792 where: short stacking energy: -75.118 Base-Backbone interact. energy: 0.084 local terms energy: -100.559894 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -13.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -250.475925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.475925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.475925 (E_RNA) where: Base-Base interactions energy: -155.301 where: short stacking energy: -77.286 Base-Backbone interact. energy: 1.098 local terms energy: -96.272772 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -10.780 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: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -213.102560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.102560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.102560 (E_RNA) where: Base-Base interactions energy: -114.798 where: short stacking energy: -59.306 Base-Backbone interact. energy: 0.042 local terms energy: -98.345880 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -6.634 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: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -124.635038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.635038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.635038 (E_RNA) where: Base-Base interactions energy: -43.668 where: short stacking energy: -39.021 Base-Backbone interact. energy: -0.002 local terms energy: -80.964965 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -0.818 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: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -460.490128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.490128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.490128 (E_RNA) where: Base-Base interactions energy: -319.008 where: short stacking energy: -154.561 Base-Backbone interact. energy: -0.477 local terms energy: -141.005409 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -42.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -477.127549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.127549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.127549 (E_RNA) where: Base-Base interactions energy: -331.187 where: short stacking energy: -141.335 Base-Backbone interact. energy: -0.452 local terms energy: -145.488827 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -40.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -425.680111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.680111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.680111 (E_RNA) where: Base-Base interactions energy: -290.676 where: short stacking energy: -130.154 Base-Backbone interact. energy: -0.132 local terms energy: -134.872214 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -36.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -437.711062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.711062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.711062 (E_RNA) where: Base-Base interactions energy: -300.614 where: short stacking energy: -147.679 Base-Backbone interact. energy: 0.521 local terms energy: -137.617477 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -40.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -414.692880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.692880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.692880 (E_RNA) where: Base-Base interactions energy: -278.176 where: short stacking energy: -135.748 Base-Backbone interact. energy: 1.331 local terms energy: -137.847772 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -40.643 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: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -403.888952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.888952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.888952 (E_RNA) where: Base-Base interactions energy: -276.429 where: short stacking energy: -114.064 Base-Backbone interact. energy: -0.183 local terms energy: -127.277011 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -34.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -293.720552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.720552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.720552 (E_RNA) where: Base-Base interactions energy: -208.100 where: short stacking energy: -86.111 Base-Backbone interact. energy: -0.062 local terms energy: -85.558450 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -6.387 tors. eta vs tors. theta energy: -12.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -259.934940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.934940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.934940 (E_RNA) where: Base-Base interactions energy: -147.337 where: short stacking energy: -84.576 Base-Backbone interact. energy: -0.331 local terms energy: -112.266767 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -19.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -133.894323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.894323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.894323 (E_RNA) where: Base-Base interactions energy: -59.405 where: short stacking energy: -47.809 Base-Backbone interact. energy: 0.125 local terms energy: -74.615155 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -3.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -185.694674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.694674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.694674 (E_RNA) where: Base-Base interactions energy: -89.571 where: short stacking energy: -45.489 Base-Backbone interact. energy: 1.019 local terms energy: -97.142988 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -4.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -463.727157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.727157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.727157 (E_RNA) where: Base-Base interactions energy: -299.298 where: short stacking energy: -145.738 Base-Backbone interact. energy: -1.083 local terms energy: -163.345407 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -467.248031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.248031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.248031 (E_RNA) where: Base-Base interactions energy: -321.221 where: short stacking energy: -139.848 Base-Backbone interact. energy: -0.559 local terms energy: -145.468170 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -20.235 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: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -429.958822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.958822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.958822 (E_RNA) where: Base-Base interactions energy: -299.332 where: short stacking energy: -137.467 Base-Backbone interact. energy: -0.116 local terms energy: -130.511076 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -419.884406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.884406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.884406 (E_RNA) where: Base-Base interactions energy: -282.923 where: short stacking energy: -128.839 Base-Backbone interact. energy: -0.871 local terms energy: -136.090721 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -408.434705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.434705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.434705 (E_RNA) where: Base-Base interactions energy: -292.433 where: short stacking energy: -133.000 Base-Backbone interact. energy: -0.009 local terms energy: -115.993189 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -17.429 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: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -418.137386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.137386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.137386 (E_RNA) where: Base-Base interactions energy: -282.019 where: short stacking energy: -124.280 Base-Backbone interact. energy: -0.953 local terms energy: -135.165767 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -37.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -343.306838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.306838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.306838 (E_RNA) where: Base-Base interactions energy: -224.467 where: short stacking energy: -95.548 Base-Backbone interact. energy: -0.349 local terms energy: -118.490869 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -15.385 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: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -264.182916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.182916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.182916 (E_RNA) where: Base-Base interactions energy: -167.204 where: short stacking energy: -88.262 Base-Backbone interact. energy: -0.339 local terms energy: -96.639850 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: -19.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -135.720999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.720999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.720999 (E_RNA) where: Base-Base interactions energy: -45.120 where: short stacking energy: -42.607 Base-Backbone interact. energy: 0.696 local terms energy: -91.297548 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -5.071 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: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -198.054616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.054616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.054616 (E_RNA) where: Base-Base interactions energy: -107.938 where: short stacking energy: -62.286 Base-Backbone interact. energy: -1.259 local terms energy: -88.857622 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -10.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -473.618366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.618366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.618366 (E_RNA) where: Base-Base interactions energy: -329.982 where: short stacking energy: -137.378 Base-Backbone interact. energy: 0.035 local terms energy: -143.671091 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -40.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -455.779668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.779668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.779668 (E_RNA) where: Base-Base interactions energy: -313.695 where: short stacking energy: -148.733 Base-Backbone interact. energy: -0.044 local terms energy: -142.041168 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -42.182 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: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -443.638431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.638431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.638431 (E_RNA) where: Base-Base interactions energy: -293.680 where: short stacking energy: -138.278 Base-Backbone interact. energy: -0.317 local terms energy: -149.642299 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -23.682 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: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -428.294802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.294802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.294802 (E_RNA) where: Base-Base interactions energy: -289.137 where: short stacking energy: -128.981 Base-Backbone interact. energy: 0.145 local terms energy: -139.302814 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -34.785 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: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -403.496003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.496003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.496003 (E_RNA) where: Base-Base interactions energy: -270.983 where: short stacking energy: -110.815 Base-Backbone interact. energy: 0.127 local terms energy: -132.640040 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -34.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -406.757779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.757779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.757779 (E_RNA) where: Base-Base interactions energy: -271.992 where: short stacking energy: -131.874 Base-Backbone interact. energy: -0.020 local terms energy: -134.745773 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -41.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -346.677140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.677140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.677140 (E_RNA) where: Base-Base interactions energy: -223.114 where: short stacking energy: -92.494 Base-Backbone interact. energy: -1.603 local terms energy: -121.960009 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -18.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -243.854498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.854498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.854498 (E_RNA) where: Base-Base interactions energy: -153.980 where: short stacking energy: -77.567 Base-Backbone interact. energy: -0.476 local terms energy: -89.397843 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -9.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -235.202698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.202698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.202698 (E_RNA) where: Base-Base interactions energy: -141.312 where: short stacking energy: -71.776 Base-Backbone interact. energy: -0.223 local terms energy: -93.668328 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -12.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -121.475060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.475060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.475060 (E_RNA) where: Base-Base interactions energy: -54.578 where: short stacking energy: -38.872 Base-Backbone interact. energy: 2.126 local terms energy: -69.023459 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: 0.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -475.297854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.297854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.297854 (E_RNA) where: Base-Base interactions energy: -329.510 where: short stacking energy: -144.762 Base-Backbone interact. energy: -1.093 local terms energy: -144.694468 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -42.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -447.402561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.402561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.402561 (E_RNA) where: Base-Base interactions energy: -310.286 where: short stacking energy: -138.442 Base-Backbone interact. energy: -1.467 local terms energy: -135.650268 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -12.017 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: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -448.099220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.099220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.099220 (E_RNA) where: Base-Base interactions energy: -298.123 where: short stacking energy: -145.424 Base-Backbone interact. energy: 0.042 local terms energy: -150.018125 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -44.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -436.441017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.441017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.441017 (E_RNA) where: Base-Base interactions energy: -283.558 where: short stacking energy: -128.302 Base-Backbone interact. energy: -0.311 local terms energy: -152.572051 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -34.216 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -19.394 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: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -414.178628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.178628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.178628 (E_RNA) where: Base-Base interactions energy: -287.632 where: short stacking energy: -124.329 Base-Backbone interact. energy: -0.173 local terms energy: -126.373689 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -35.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -418.054449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.054449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.054449 (E_RNA) where: Base-Base interactions energy: -286.285 where: short stacking energy: -135.217 Base-Backbone interact. energy: 0.118 local terms energy: -131.887444 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -348.137276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.137276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.137276 (E_RNA) where: Base-Base interactions energy: -230.743 where: short stacking energy: -100.495 Base-Backbone interact. energy: -1.195 local terms energy: -116.199590 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -23.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -260.340429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.340429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.340429 (E_RNA) where: Base-Base interactions energy: -153.203 where: short stacking energy: -79.645 Base-Backbone interact. energy: -0.197 local terms energy: -106.940956 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -14.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -229.923815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.923815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.923815 (E_RNA) where: Base-Base interactions energy: -119.945 where: short stacking energy: -61.887 Base-Backbone interact. energy: -0.040 local terms energy: -109.938758 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -6.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -147.136764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.136764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.136764 (E_RNA) where: Base-Base interactions energy: -79.324 where: short stacking energy: -38.795 Base-Backbone interact. energy: -0.429 local terms energy: -67.384727 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -4.932 tors. eta vs tors. theta energy: 0.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -468.001898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.001898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.001898 (E_RNA) where: Base-Base interactions energy: -310.896 where: short stacking energy: -142.963 Base-Backbone interact. energy: -1.183 local terms energy: -155.923476 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -42.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -440.336030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.336030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.336030 (E_RNA) where: Base-Base interactions energy: -297.855 where: short stacking energy: -139.591 Base-Backbone interact. energy: -0.135 local terms energy: -142.346168 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -39.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -423.283167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.283167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.283167 (E_RNA) where: Base-Base interactions energy: -287.285 where: short stacking energy: -125.568 Base-Backbone interact. energy: 0.026 local terms energy: -136.024483 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -18.823 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: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -425.079980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.079980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.079980 (E_RNA) where: Base-Base interactions energy: -270.095 where: short stacking energy: -129.176 Base-Backbone interact. energy: -0.263 local terms energy: -154.721800 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -42.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -422.310278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.310278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.310278 (E_RNA) where: Base-Base interactions energy: -287.034 where: short stacking energy: -130.682 Base-Backbone interact. energy: -0.834 local terms energy: -134.442027 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -36.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -389.709262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.709262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.709262 (E_RNA) where: Base-Base interactions energy: -263.648 where: short stacking energy: -127.364 Base-Backbone interact. energy: -0.105 local terms energy: -125.955854 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -33.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -292.132345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.132345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.132345 (E_RNA) where: Base-Base interactions energy: -184.583 where: short stacking energy: -89.174 Base-Backbone interact. energy: -1.352 local terms energy: -106.197693 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -15.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -335.576531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.576531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.576531 (E_RNA) where: Base-Base interactions energy: -210.766 where: short stacking energy: -92.161 Base-Backbone interact. energy: -0.327 local terms energy: -124.483203 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -25.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -215.992035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.992035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.992035 (E_RNA) where: Base-Base interactions energy: -123.088 where: short stacking energy: -64.439 Base-Backbone interact. energy: -0.615 local terms energy: -92.288161 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -16.177 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: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -119.972095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.972095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.972095 (E_RNA) where: Base-Base interactions energy: -48.797 where: short stacking energy: -43.633 Base-Backbone interact. energy: 1.548 local terms energy: -72.722817 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: 0.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -470.139770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.139770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.139770 (E_RNA) where: Base-Base interactions energy: -324.308 where: short stacking energy: -136.451 Base-Backbone interact. energy: -0.826 local terms energy: -145.005498 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -41.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -442.896848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.896848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.896848 (E_RNA) where: Base-Base interactions energy: -299.474 where: short stacking energy: -129.553 Base-Backbone interact. energy: 0.183 local terms energy: -143.605935 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -30.405 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: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -436.659187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.659187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.659187 (E_RNA) where: Base-Base interactions energy: -295.152 where: short stacking energy: -130.948 Base-Backbone interact. energy: -0.937 local terms energy: -140.570277 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -437.580315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.580315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.580315 (E_RNA) where: Base-Base interactions energy: -296.766 where: short stacking energy: -139.344 Base-Backbone interact. energy: -0.353 local terms energy: -140.460642 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -20.012 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: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -431.977340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.977340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.977340 (E_RNA) where: Base-Base interactions energy: -289.739 where: short stacking energy: -140.387 Base-Backbone interact. energy: -0.006 local terms energy: -142.231758 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -20.562 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: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -322.644884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.644884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.644884 (E_RNA) where: Base-Base interactions energy: -205.082 where: short stacking energy: -99.056 Base-Backbone interact. energy: -0.178 local terms energy: -117.385213 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -27.360 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: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -375.935981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.935981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.935981 (E_RNA) where: Base-Base interactions energy: -255.164 where: short stacking energy: -112.405 Base-Backbone interact. energy: 2.179 local terms energy: -122.950801 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -320.836714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.836714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.836714 (E_RNA) where: Base-Base interactions energy: -207.410 where: short stacking energy: -96.306 Base-Backbone interact. energy: 1.388 local terms energy: -114.814249 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -26.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -220.068890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.068890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.068890 (E_RNA) where: Base-Base interactions energy: -123.530 where: short stacking energy: -62.623 Base-Backbone interact. energy: -0.299 local terms energy: -96.239927 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -14.204 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -12.633 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: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -131.392658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.392658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.392658 (E_RNA) where: Base-Base interactions energy: -57.869 where: short stacking energy: -44.714 Base-Backbone interact. energy: -0.190 local terms energy: -73.333845 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: 1.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -470.596531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.596531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.596531 (E_RNA) where: Base-Base interactions energy: -329.016 where: short stacking energy: -144.901 Base-Backbone interact. energy: -0.667 local terms energy: -140.913473 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -44.656 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: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -444.840100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.840100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.840100 (E_RNA) where: Base-Base interactions energy: -308.562 where: short stacking energy: -126.454 Base-Backbone interact. energy: -0.378 local terms energy: -135.900021 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -33.427 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: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -430.602385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.602385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.602385 (E_RNA) where: Base-Base interactions energy: -295.096 where: short stacking energy: -128.554 Base-Backbone interact. energy: -0.290 local terms energy: -135.216014 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -436.521832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.521832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.521832 (E_RNA) where: Base-Base interactions energy: -306.214 where: short stacking energy: -129.752 Base-Backbone interact. energy: 0.931 local terms energy: -131.238741 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -31.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -415.790253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.790253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.790253 (E_RNA) where: Base-Base interactions energy: -284.253 where: short stacking energy: -133.533 Base-Backbone interact. energy: -0.002 local terms energy: -131.534902 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -37.465 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: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -345.602432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.602432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.602432 (E_RNA) where: Base-Base interactions energy: -212.296 where: short stacking energy: -107.895 Base-Backbone interact. energy: -0.239 local terms energy: -133.067253 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -36.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -380.853115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.853115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.853115 (E_RNA) where: Base-Base interactions energy: -255.718 where: short stacking energy: -109.688 Base-Backbone interact. energy: -0.275 local terms energy: -124.860613 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -33.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -298.822289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.822289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.822289 (E_RNA) where: Base-Base interactions energy: -194.577 where: short stacking energy: -86.058 Base-Backbone interact. energy: -0.497 local terms energy: -103.748690 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -16.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -232.108628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.108628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.108628 (E_RNA) where: Base-Base interactions energy: -126.141 where: short stacking energy: -77.556 Base-Backbone interact. energy: -0.496 local terms energy: -105.471243 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -15.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -124.328537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.328537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.328537 (E_RNA) where: Base-Base interactions energy: -50.172 where: short stacking energy: -33.790 Base-Backbone interact. energy: 0.385 local terms energy: -74.541749 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -1.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -472.694673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.694673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.694673 (E_RNA) where: Base-Base interactions energy: -327.217 where: short stacking energy: -146.222 Base-Backbone interact. energy: -0.709 local terms energy: -144.768031 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -23.416 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: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -441.133581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.133581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.133581 (E_RNA) where: Base-Base interactions energy: -306.379 where: short stacking energy: -126.104 Base-Backbone interact. energy: -0.324 local terms energy: -134.430336 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -33.344 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: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -426.651363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.651363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.651363 (E_RNA) where: Base-Base interactions energy: -288.613 where: short stacking energy: -119.595 Base-Backbone interact. energy: -0.077 local terms energy: -137.961361 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -34.078 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: 387 Temperature: 1.050000 Total energy: -429.524716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.524716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.524716 (E_RNA) where: Base-Base interactions energy: -300.308 where: short stacking energy: -131.464 Base-Backbone interact. energy: -0.104 local terms energy: -129.112411 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -35.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -408.932305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.932305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.932305 (E_RNA) where: Base-Base interactions energy: -274.220 where: short stacking energy: -121.729 Base-Backbone interact. energy: -0.314 local terms energy: -134.398615 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -33.869 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: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -400.978000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.978000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.978000 (E_RNA) where: Base-Base interactions energy: -258.295 where: short stacking energy: -122.792 Base-Backbone interact. energy: 0.505 local terms energy: -143.188015 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -40.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -319.848659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.848659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.848659 (E_RNA) where: Base-Base interactions energy: -201.269 where: short stacking energy: -96.806 Base-Backbone interact. energy: -1.508 local terms energy: -117.071945 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -16.540 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: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -235.356739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.356739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.356739 (E_RNA) where: Base-Base interactions energy: -139.411 where: short stacking energy: -75.436 Base-Backbone interact. energy: 1.839 local terms energy: -97.785519 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -10.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -312.833106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.833106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.833106 (E_RNA) where: Base-Base interactions energy: -204.614 where: short stacking energy: -82.138 Base-Backbone interact. energy: -0.472 local terms energy: -107.747353 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -15.153 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: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -147.647603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.647603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.647603 (E_RNA) where: Base-Base interactions energy: -65.491 where: short stacking energy: -54.123 Base-Backbone interact. energy: -0.268 local terms energy: -81.889070 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -14.482 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: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -474.263329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.263329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.263329 (E_RNA) where: Base-Base interactions energy: -326.104 where: short stacking energy: -145.805 Base-Backbone interact. energy: -1.528 local terms energy: -146.630965 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -42.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -440.402219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.402219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.402219 (E_RNA) where: Base-Base interactions energy: -306.376 where: short stacking energy: -129.010 Base-Backbone interact. energy: -0.230 local terms energy: -133.796361 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -34.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -458.115316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.115316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.115316 (E_RNA) where: Base-Base interactions energy: -314.866 where: short stacking energy: -133.523 Base-Backbone interact. energy: -0.104 local terms energy: -143.146224 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -39.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -423.145209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.145209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.145209 (E_RNA) where: Base-Base interactions energy: -281.483 where: short stacking energy: -119.395 Base-Backbone interact. energy: -0.305 local terms energy: -141.357793 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -20.874 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: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -410.510737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.510737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.510737 (E_RNA) where: Base-Base interactions energy: -267.864 where: short stacking energy: -123.576 Base-Backbone interact. energy: 0.019 local terms energy: -142.666336 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -22.302 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: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -424.868510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.868510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.868510 (E_RNA) where: Base-Base interactions energy: -297.137 where: short stacking energy: -135.267 Base-Backbone interact. energy: -0.349 local terms energy: -127.382345 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -15.804 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: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -317.684459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.684459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.684459 (E_RNA) where: Base-Base interactions energy: -199.269 where: short stacking energy: -92.864 Base-Backbone interact. energy: -0.391 local terms energy: -118.024213 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -22.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -226.993054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.993054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.993054 (E_RNA) where: Base-Base interactions energy: -129.288 where: short stacking energy: -69.796 Base-Backbone interact. energy: -0.281 local terms energy: -97.423928 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -12.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -309.182448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.182448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.182448 (E_RNA) where: Base-Base interactions energy: -204.036 where: short stacking energy: -91.669 Base-Backbone interact. energy: -0.655 local terms energy: -104.491633 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -22.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -167.054367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.054367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.054367 (E_RNA) where: Base-Base interactions energy: -80.003 where: short stacking energy: -41.277 Base-Backbone interact. energy: 0.144 local terms energy: -87.195627 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -7.847 tors. eta vs tors. theta energy: -7.421 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: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -467.069010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.069010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.069010 (E_RNA) where: Base-Base interactions energy: -318.961 where: short stacking energy: -143.365 Base-Backbone interact. energy: -0.644 local terms energy: -147.463767 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -21.192 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: 2, replica: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -447.158930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.158930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.158930 (E_RNA) where: Base-Base interactions energy: -312.249 where: short stacking energy: -137.548 Base-Backbone interact. energy: -0.768 local terms energy: -134.141308 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -445.581148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.581148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.581148 (E_RNA) where: Base-Base interactions energy: -302.341 where: short stacking energy: -125.818 Base-Backbone interact. energy: -1.197 local terms energy: -142.043594 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -34.537 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: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -419.180760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.180760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.180760 (E_RNA) where: Base-Base interactions energy: -290.079 where: short stacking energy: -126.165 Base-Backbone interact. energy: -0.112 local terms energy: -128.989441 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -36.565 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: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -430.646255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.646255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.646255 (E_RNA) where: Base-Base interactions energy: -277.882 where: short stacking energy: -129.104 Base-Backbone interact. energy: -0.892 local terms energy: -151.872373 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -40.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -403.052329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.052329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.052329 (E_RNA) where: Base-Base interactions energy: -275.817 where: short stacking energy: -121.333 Base-Backbone interact. energy: -0.270 local terms energy: -126.966141 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -297.213459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.213459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.213459 (E_RNA) where: Base-Base interactions energy: -190.359 where: short stacking energy: -83.995 Base-Backbone interact. energy: -0.239 local terms energy: -106.616130 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -21.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -326.210193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.210193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.210193 (E_RNA) where: Base-Base interactions energy: -222.452 where: short stacking energy: -95.550 Base-Backbone interact. energy: 0.997 local terms energy: -104.755622 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -20.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -229.737130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.737130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.737130 (E_RNA) where: Base-Base interactions energy: -136.959 where: short stacking energy: -73.023 Base-Backbone interact. energy: 0.203 local terms energy: -92.980866 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -12.261 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: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -123.586008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.586008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.586008 (E_RNA) where: Base-Base interactions energy: -39.577 where: short stacking energy: -34.657 Base-Backbone interact. energy: -0.713 local terms energy: -83.296514 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -2.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -470.897801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.897801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.897801 (E_RNA) where: Base-Base interactions energy: -333.920 where: short stacking energy: -146.560 Base-Backbone interact. energy: -0.144 local terms energy: -136.833506 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -434.726626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.726626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.726626 (E_RNA) where: Base-Base interactions energy: -295.632 where: short stacking energy: -130.067 Base-Backbone interact. energy: -0.054 local terms energy: -139.040569 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -38.121 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: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -443.760681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.760681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.760681 (E_RNA) where: Base-Base interactions energy: -305.595 where: short stacking energy: -139.363 Base-Backbone interact. energy: -0.024 local terms energy: -138.141210 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -15.016 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: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -457.563447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.563447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.563447 (E_RNA) where: Base-Base interactions energy: -313.431 where: short stacking energy: -135.706 Base-Backbone interact. energy: -0.688 local terms energy: -143.443961 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -35.502 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: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -422.930629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.930629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.930629 (E_RNA) where: Base-Base interactions energy: -284.967 where: short stacking energy: -126.761 Base-Backbone interact. energy: -0.037 local terms energy: -137.926597 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -427.366569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.366569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.366569 (E_RNA) where: Base-Base interactions energy: -292.291 where: short stacking energy: -128.714 Base-Backbone interact. energy: 0.581 local terms energy: -135.656654 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -39.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -292.896247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.896247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.896247 (E_RNA) where: Base-Base interactions energy: -175.428 where: short stacking energy: -97.193 Base-Backbone interact. energy: -0.583 local terms energy: -116.885640 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -18.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -276.048131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.048131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.048131 (E_RNA) where: Base-Base interactions energy: -177.108 where: short stacking energy: -88.354 Base-Backbone interact. energy: -0.462 local terms energy: -98.478160 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -21.205 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: 390 Temperature: 1.300000 Total energy: -219.918633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.918633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.918633 (E_RNA) where: Base-Base interactions energy: -133.355 where: short stacking energy: -61.293 Base-Backbone interact. energy: -0.504 local terms energy: -86.059770 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -11.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -137.461649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.461649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.461649 (E_RNA) where: Base-Base interactions energy: -50.730 where: short stacking energy: -41.524 Base-Backbone interact. energy: -0.149 local terms energy: -86.582464 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -4.758 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: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -474.490101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.490101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.490101 (E_RNA) where: Base-Base interactions energy: -321.352 where: short stacking energy: -138.020 Base-Backbone interact. energy: -1.096 local terms energy: -152.041794 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -41.407 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: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -440.477784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.477784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.477784 (E_RNA) where: Base-Base interactions energy: -302.358 where: short stacking energy: -140.092 Base-Backbone interact. energy: -0.081 local terms energy: -138.038425 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -42.416 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: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -441.301452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.301452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.301452 (E_RNA) where: Base-Base interactions energy: -298.696 where: short stacking energy: -136.348 Base-Backbone interact. energy: -0.761 local terms energy: -141.844615 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -20.586 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: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -434.420757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.420757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.420757 (E_RNA) where: Base-Base interactions energy: -299.729 where: short stacking energy: -133.898 Base-Backbone interact. energy: -0.873 local terms energy: -133.819277 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -18.863 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: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -407.706654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.706654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.706654 (E_RNA) where: Base-Base interactions energy: -269.577 where: short stacking energy: -128.572 Base-Backbone interact. energy: -1.190 local terms energy: -136.939782 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -409.863142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.863142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.863142 (E_RNA) where: Base-Base interactions energy: -275.949 where: short stacking energy: -119.515 Base-Backbone interact. energy: -0.026 local terms energy: -133.887509 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -317.428980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.428980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.428980 (E_RNA) where: Base-Base interactions energy: -201.643 where: short stacking energy: -82.550 Base-Backbone interact. energy: -2.672 local terms energy: -113.113830 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -20.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -244.106014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.106014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.106014 (E_RNA) where: Base-Base interactions energy: -144.064 where: short stacking energy: -72.002 Base-Backbone interact. energy: 1.374 local terms energy: -101.416197 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -16.730 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: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -303.190488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.190488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.190488 (E_RNA) where: Base-Base interactions energy: -194.963 where: short stacking energy: -77.115 Base-Backbone interact. energy: -1.040 local terms energy: -107.187517 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -11.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -129.251955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.251955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.251955 (E_RNA) where: Base-Base interactions energy: -42.107 where: short stacking energy: -32.025 Base-Backbone interact. energy: 0.291 local terms energy: -87.436361 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -3.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -453.998939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.998939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.998939 (E_RNA) where: Base-Base interactions energy: -299.614 where: short stacking energy: -137.958 Base-Backbone interact. energy: -0.041 local terms energy: -154.344066 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -42.671 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: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -479.901019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.901019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.901019 (E_RNA) where: Base-Base interactions energy: -327.583 where: short stacking energy: -143.044 Base-Backbone interact. energy: -0.217 local terms energy: -152.100780 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -37.830 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: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -438.631625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.631625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.631625 (E_RNA) where: Base-Base interactions energy: -299.114 where: short stacking energy: -136.333 Base-Backbone interact. energy: -0.524 local terms energy: -138.993850 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -36.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -436.698258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.698258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.698258 (E_RNA) where: Base-Base interactions energy: -286.026 where: short stacking energy: -132.540 Base-Backbone interact. energy: 0.556 local terms energy: -151.228358 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -44.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -428.878855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.878855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.878855 (E_RNA) where: Base-Base interactions energy: -286.121 where: short stacking energy: -131.744 Base-Backbone interact. energy: 0.649 local terms energy: -143.406373 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -41.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -403.456618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.456618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.456618 (E_RNA) where: Base-Base interactions energy: -267.778 where: short stacking energy: -119.702 Base-Backbone interact. energy: 0.885 local terms energy: -136.564349 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -35.938 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: 392 Temperature: 1.200000 Total energy: -363.829077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.829077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.829077 (E_RNA) where: Base-Base interactions energy: -249.554 where: short stacking energy: -119.914 Base-Backbone interact. energy: -0.844 local terms energy: -113.430795 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -30.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -242.145633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.145633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.145633 (E_RNA) where: Base-Base interactions energy: -145.163 where: short stacking energy: -89.899 Base-Backbone interact. energy: 1.654 local terms energy: -98.637451 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -16.981 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: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -302.595274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.595274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.595274 (E_RNA) where: Base-Base interactions energy: -199.368 where: short stacking energy: -87.820 Base-Backbone interact. energy: -1.539 local terms energy: -101.688287 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -15.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -144.258371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.258371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.258371 (E_RNA) where: Base-Base interactions energy: -66.135 where: short stacking energy: -36.714 Base-Backbone interact. energy: -0.538 local terms energy: -77.585413 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: 3.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -463.770644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.770644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.770644 (E_RNA) where: Base-Base interactions energy: -319.218 where: short stacking energy: -144.141 Base-Backbone interact. energy: -0.002 local terms energy: -144.550650 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -44.275 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: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -441.470519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.470519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.470519 (E_RNA) where: Base-Base interactions energy: -297.905 where: short stacking energy: -134.640 Base-Backbone interact. energy: -0.080 local terms energy: -143.485818 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -40.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -451.068578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.068578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.068578 (E_RNA) where: Base-Base interactions energy: -317.370 where: short stacking energy: -139.485 Base-Backbone interact. energy: -0.704 local terms energy: -132.994935 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -35.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -419.741381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.741381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.741381 (E_RNA) where: Base-Base interactions energy: -277.199 where: short stacking energy: -125.897 Base-Backbone interact. energy: -0.141 local terms energy: -142.401006 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -37.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -440.630534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.630534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.630534 (E_RNA) where: Base-Base interactions energy: -298.532 where: short stacking energy: -138.545 Base-Backbone interact. energy: -0.379 local terms energy: -141.719490 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -45.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -412.995863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.995863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.995863 (E_RNA) where: Base-Base interactions energy: -280.123 where: short stacking energy: -126.960 Base-Backbone interact. energy: -0.030 local terms energy: -132.843446 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -37.091 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: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -275.161098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.161098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.161098 (E_RNA) where: Base-Base interactions energy: -180.001 where: short stacking energy: -61.897 Base-Backbone interact. energy: -0.294 local terms energy: -94.865488 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -6.498 tors. eta vs tors. theta energy: -12.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -312.424572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.424572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.424572 (E_RNA) where: Base-Base interactions energy: -216.607 where: short stacking energy: -91.945 Base-Backbone interact. energy: -1.973 local terms energy: -93.845064 where: bonds (distance) C4'-P energy: -13.050 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -14.660 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: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -231.833149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.833149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.833149 (E_RNA) where: Base-Base interactions energy: -126.653 where: short stacking energy: -75.710 Base-Backbone interact. energy: -0.003 local terms energy: -105.176640 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -11.570 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: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -134.319919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.319919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.319919 (E_RNA) where: Base-Base interactions energy: -56.512 where: short stacking energy: -46.206 Base-Backbone interact. energy: -1.085 local terms energy: -76.723624 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -7.420 tors. eta vs tors. theta energy: -2.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -462.250636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.250636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.250636 (E_RNA) where: Base-Base interactions energy: -307.026 where: short stacking energy: -143.569 Base-Backbone interact. energy: -0.006 local terms energy: -155.219139 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -22.224 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: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -428.090721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.090721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.090721 (E_RNA) where: Base-Base interactions energy: -284.702 where: short stacking energy: -132.167 Base-Backbone interact. energy: -0.024 local terms energy: -143.364964 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -35.714 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: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -452.016837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.016837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.016837 (E_RNA) where: Base-Base interactions energy: -318.522 where: short stacking energy: -139.037 Base-Backbone interact. energy: -1.308 local terms energy: -132.187025 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -38.462 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: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -440.446853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.446853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.446853 (E_RNA) where: Base-Base interactions energy: -304.388 where: short stacking energy: -140.619 Base-Backbone interact. energy: -0.003 local terms energy: -136.055678 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -20.968 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: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -406.177172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.177172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.177172 (E_RNA) where: Base-Base interactions energy: -282.508 where: short stacking energy: -131.749 Base-Backbone interact. energy: -0.609 local terms energy: -123.059338 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -35.927 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: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -418.752791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.752791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.752791 (E_RNA) where: Base-Base interactions energy: -286.319 where: short stacking energy: -127.419 Base-Backbone interact. energy: -0.009 local terms energy: -132.425262 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -38.020 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: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -363.186302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.186302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.186302 (E_RNA) where: Base-Base interactions energy: -249.197 where: short stacking energy: -102.666 Base-Backbone interact. energy: 1.246 local terms energy: -115.234948 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -20.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -234.253458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.253458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.253458 (E_RNA) where: Base-Base interactions energy: -136.252 where: short stacking energy: -54.655 Base-Backbone interact. energy: 1.749 local terms energy: -99.750938 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -2.071 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: 394 Temperature: 1.300000 Total energy: -240.192452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.192452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.192452 (E_RNA) where: Base-Base interactions energy: -133.538 where: short stacking energy: -72.763 Base-Backbone interact. energy: -0.944 local terms energy: -105.709969 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -17.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -154.505405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.505405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.505405 (E_RNA) where: Base-Base interactions energy: -72.597 where: short stacking energy: -33.228 Base-Backbone interact. energy: -0.850 local terms energy: -81.059291 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -2.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -465.241376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.241376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.241376 (E_RNA) where: Base-Base interactions energy: -312.353 where: short stacking energy: -146.429 Base-Backbone interact. energy: -0.269 local terms energy: -152.619770 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -42.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -459.210527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.210527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.210527 (E_RNA) where: Base-Base interactions energy: -316.161 where: short stacking energy: -135.436 Base-Backbone interact. energy: -0.383 local terms energy: -142.666534 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -43.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -423.427935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.427935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.427935 (E_RNA) where: Base-Base interactions energy: -277.818 where: short stacking energy: -128.809 Base-Backbone interact. energy: -0.201 local terms energy: -145.409276 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -34.867 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: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -442.977631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.977631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.977631 (E_RNA) where: Base-Base interactions energy: -293.340 where: short stacking energy: -135.237 Base-Backbone interact. energy: -0.643 local terms energy: -148.995057 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -43.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -422.216514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.216514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.216514 (E_RNA) where: Base-Base interactions energy: -295.565 where: short stacking energy: -133.896 Base-Backbone interact. energy: -0.384 local terms energy: -126.268001 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -40.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -412.409415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.409415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.409415 (E_RNA) where: Base-Base interactions energy: -286.180 where: short stacking energy: -136.499 Base-Backbone interact. energy: -0.051 local terms energy: -126.178039 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -43.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -364.340751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.340751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.340751 (E_RNA) where: Base-Base interactions energy: -249.678 where: short stacking energy: -89.451 Base-Backbone interact. energy: -1.140 local terms energy: -113.522739 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -23.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -251.648945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.648945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.648945 (E_RNA) where: Base-Base interactions energy: -146.881 where: short stacking energy: -83.287 Base-Backbone interact. energy: 0.167 local terms energy: -104.934984 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -11.536 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: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -223.400885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.400885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.400885 (E_RNA) where: Base-Base interactions energy: -124.390 where: short stacking energy: -70.790 Base-Backbone interact. energy: -0.333 local terms energy: -98.678300 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -4.027 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: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -134.095707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.095707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.095707 (E_RNA) where: Base-Base interactions energy: -53.095 where: short stacking energy: -31.016 Base-Backbone interact. energy: -1.357 local terms energy: -79.644324 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: 5.172 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: 1, replica: 2 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -475.009738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.009738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.009738 (E_RNA) where: Base-Base interactions energy: -319.982 where: short stacking energy: -147.536 Base-Backbone interact. energy: -0.908 local terms energy: -154.119228 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -42.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -453.334777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.334777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.334777 (E_RNA) where: Base-Base interactions energy: -311.267 where: short stacking energy: -147.445 Base-Backbone interact. energy: 0.698 local terms energy: -142.766638 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -39.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -441.430088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.430088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.430088 (E_RNA) where: Base-Base interactions energy: -297.993 where: short stacking energy: -131.606 Base-Backbone interact. energy: -0.226 local terms energy: -143.210392 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -418.758749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.758749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.758749 (E_RNA) where: Base-Base interactions energy: -278.943 where: short stacking energy: -123.018 Base-Backbone interact. energy: -0.326 local terms energy: -139.489894 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -35.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -434.578745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.578745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.578745 (E_RNA) where: Base-Base interactions energy: -286.760 where: short stacking energy: -135.276 Base-Backbone interact. energy: -0.049 local terms energy: -147.769957 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -39.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -412.878624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.878624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.878624 (E_RNA) where: Base-Base interactions energy: -274.644 where: short stacking energy: -115.564 Base-Backbone interact. energy: -0.532 local terms energy: -137.702048 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -32.332 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: 7, replica: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -363.013816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.013816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.013816 (E_RNA) where: Base-Base interactions energy: -248.735 where: short stacking energy: -102.595 Base-Backbone interact. energy: 0.307 local terms energy: -114.585936 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -27.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -257.654831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.654831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.654831 (E_RNA) where: Base-Base interactions energy: -141.462 where: short stacking energy: -80.672 Base-Backbone interact. energy: 0.786 local terms energy: -116.979460 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -22.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -206.535499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.535499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.535499 (E_RNA) where: Base-Base interactions energy: -105.752 where: short stacking energy: -60.127 Base-Backbone interact. energy: -0.468 local terms energy: -100.315881 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -8.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -142.701663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.701663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.701663 (E_RNA) where: Base-Base interactions energy: -52.726 where: short stacking energy: -46.340 Base-Backbone interact. energy: -0.290 local terms energy: -89.685387 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -2.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -475.218667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.218667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.218667 (E_RNA) where: Base-Base interactions energy: -326.602 where: short stacking energy: -151.866 Base-Backbone interact. energy: -0.613 local terms energy: -148.003109 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -21.717 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: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -447.255172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.255172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.255172 (E_RNA) where: Base-Base interactions energy: -304.189 where: short stacking energy: -143.108 Base-Backbone interact. energy: 0.392 local terms energy: -143.458246 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -42.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -449.011279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.011279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.011279 (E_RNA) where: Base-Base interactions energy: -305.640 where: short stacking energy: -134.917 Base-Backbone interact. energy: -0.175 local terms energy: -143.196742 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -23.594 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: 397 Temperature: 1.050000 Total energy: -427.442490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.442490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.442490 (E_RNA) where: Base-Base interactions energy: -283.586 where: short stacking energy: -124.031 Base-Backbone interact. energy: -0.039 local terms energy: -143.817697 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -40.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -413.825204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.825204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.825204 (E_RNA) where: Base-Base interactions energy: -272.688 where: short stacking energy: -115.179 Base-Backbone interact. energy: -0.013 local terms energy: -141.124978 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -31.088 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: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -414.352700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.352700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.352700 (E_RNA) where: Base-Base interactions energy: -272.734 where: short stacking energy: -122.927 Base-Backbone interact. energy: -0.094 local terms energy: -141.524685 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -348.005833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.005833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.005833 (E_RNA) where: Base-Base interactions energy: -231.569 where: short stacking energy: -101.353 Base-Backbone interact. energy: -1.552 local terms energy: -114.884531 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -22.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -244.591628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.591628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.591628 (E_RNA) where: Base-Base interactions energy: -143.807 where: short stacking energy: -76.946 Base-Backbone interact. energy: 0.404 local terms energy: -101.189076 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -10.270 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: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -218.417512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.417512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.417512 (E_RNA) where: Base-Base interactions energy: -114.180 where: short stacking energy: -53.789 Base-Backbone interact. energy: 0.874 local terms energy: -105.112021 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -8.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -136.439011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.439011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.439011 (E_RNA) where: Base-Base interactions energy: -50.057 where: short stacking energy: -44.442 Base-Backbone interact. energy: -0.969 local terms energy: -85.413472 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: 3.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -470.147023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.147023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.147023 (E_RNA) where: Base-Base interactions energy: -319.810 where: short stacking energy: -149.163 Base-Backbone interact. energy: -1.428 local terms energy: -148.909220 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -44.030 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: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -464.878747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.878747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.878747 (E_RNA) where: Base-Base interactions energy: -320.579 where: short stacking energy: -143.082 Base-Backbone interact. energy: -1.624 local terms energy: -142.675967 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -41.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -444.810166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.810166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.810166 (E_RNA) where: Base-Base interactions energy: -298.985 where: short stacking energy: -134.024 Base-Backbone interact. energy: 0.083 local terms energy: -145.908085 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -18.669 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: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -424.308104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.308104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.308104 (E_RNA) where: Base-Base interactions energy: -281.954 where: short stacking energy: -124.877 Base-Backbone interact. energy: -0.092 local terms energy: -142.261665 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -38.059 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: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -408.653080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.653080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.653080 (E_RNA) where: Base-Base interactions energy: -277.338 where: short stacking energy: -115.158 Base-Backbone interact. energy: -0.250 local terms energy: -131.064984 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -33.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -390.799567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.799567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.799567 (E_RNA) where: Base-Base interactions energy: -269.594 where: short stacking energy: -112.769 Base-Backbone interact. energy: -0.108 local terms energy: -121.097124 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -32.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -272.404082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.404082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.404082 (E_RNA) where: Base-Base interactions energy: -147.067 where: short stacking energy: -81.506 Base-Backbone interact. energy: -0.145 local terms energy: -125.192235 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -17.804 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: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -314.193309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.193309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.193309 (E_RNA) where: Base-Base interactions energy: -206.364 where: short stacking energy: -92.441 Base-Backbone interact. energy: -1.354 local terms energy: -106.475800 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -20.732 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: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -230.285956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.285956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.285956 (E_RNA) where: Base-Base interactions energy: -133.850 where: short stacking energy: -72.259 Base-Backbone interact. energy: -0.810 local terms energy: -95.626271 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -11.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -128.792888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.792888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.792888 (E_RNA) where: Base-Base interactions energy: -51.014 where: short stacking energy: -49.540 Base-Backbone interact. energy: 0.041 local terms energy: -77.819877 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -2.400 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: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -456.278192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.278192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.278192 (E_RNA) where: Base-Base interactions energy: -306.272 where: short stacking energy: -139.160 Base-Backbone interact. energy: -0.033 local terms energy: -149.973245 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -41.822 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: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -454.070121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.070121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.070121 (E_RNA) where: Base-Base interactions energy: -303.223 where: short stacking energy: -148.765 Base-Backbone interact. energy: -0.188 local terms energy: -150.659543 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -28.774 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: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -448.172579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.172579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.172579 (E_RNA) where: Base-Base interactions energy: -296.082 where: short stacking energy: -129.147 Base-Backbone interact. energy: -0.192 local terms energy: -151.897733 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -38.381 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: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -439.284259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.284259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.284259 (E_RNA) where: Base-Base interactions energy: -296.305 where: short stacking energy: -138.823 Base-Backbone interact. energy: -0.171 local terms energy: -142.808596 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -41.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -434.098909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.098909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.098909 (E_RNA) where: Base-Base interactions energy: -307.089 where: short stacking energy: -133.802 Base-Backbone interact. energy: -0.114 local terms energy: -126.895562 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -39.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -392.502079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.502079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.502079 (E_RNA) where: Base-Base interactions energy: -253.616 where: short stacking energy: -120.270 Base-Backbone interact. energy: -0.010 local terms energy: -138.876526 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -31.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -247.502686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.502686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.502686 (E_RNA) where: Base-Base interactions energy: -140.775 where: short stacking energy: -90.387 Base-Backbone interact. energy: 1.478 local terms energy: -108.205193 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -21.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -294.558534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.558534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.558534 (E_RNA) where: Base-Base interactions energy: -204.127 where: short stacking energy: -83.239 Base-Backbone interact. energy: 0.018 local terms energy: -90.449131 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -17.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -207.419474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.419474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.419474 (E_RNA) where: Base-Base interactions energy: -114.279 where: short stacking energy: -59.374 Base-Backbone interact. energy: -0.354 local terms energy: -92.786660 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -9.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -130.808563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.808563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.808563 (E_RNA) where: Base-Base interactions energy: -60.010 where: short stacking energy: -39.237 Base-Backbone interact. energy: -0.299 local terms energy: -70.499909 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: 2.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -461.136999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.136999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.136999 (E_RNA) where: Base-Base interactions energy: -312.919 where: short stacking energy: -150.786 Base-Backbone interact. energy: -0.306 local terms energy: -147.912758 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -44.191 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: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -457.171278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.171278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.171278 (E_RNA) where: Base-Base interactions energy: -318.087 where: short stacking energy: -147.716 Base-Backbone interact. energy: -0.016 local terms energy: -139.067632 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -19.504 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: 3, replica: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -451.321198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.321198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.321198 (E_RNA) where: Base-Base interactions energy: -307.054 where: short stacking energy: -143.986 Base-Backbone interact. energy: -0.379 local terms energy: -143.888096 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -37.860 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: 4, replica: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -433.514005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.514005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.514005 (E_RNA) where: Base-Base interactions energy: -297.626 where: short stacking energy: -130.578 Base-Backbone interact. energy: -0.603 local terms energy: -135.285410 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -35.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -444.261337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.261337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.261337 (E_RNA) where: Base-Base interactions energy: -317.027 where: short stacking energy: -145.624 Base-Backbone interact. energy: 1.400 local terms energy: -128.634033 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -38.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -377.887357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.887357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.887357 (E_RNA) where: Base-Base interactions energy: -255.519 where: short stacking energy: -129.382 Base-Backbone interact. energy: -0.052 local terms energy: -122.315810 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -30.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -311.338300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.338300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.338300 (E_RNA) where: Base-Base interactions energy: -209.582 where: short stacking energy: -83.526 Base-Backbone interact. energy: -0.303 local terms energy: -101.453528 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -13.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -237.923774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.923774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.923774 (E_RNA) where: Base-Base interactions energy: -129.813 where: short stacking energy: -68.635 Base-Backbone interact. energy: -0.423 local terms energy: -107.687705 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -10.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -138.846016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.846016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.846016 (E_RNA) where: Base-Base interactions energy: -57.550 where: short stacking energy: -45.017 Base-Backbone interact. energy: -0.059 local terms energy: -81.236139 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -7.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -206.810225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.810225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.810225 (E_RNA) where: Base-Base interactions energy: -120.153 where: short stacking energy: -64.740 Base-Backbone interact. energy: -0.647 local terms energy: -86.010847 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -7.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -470.463809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.463809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.463809 (E_RNA) where: Base-Base interactions energy: -314.598 where: short stacking energy: -153.017 Base-Backbone interact. energy: -0.025 local terms energy: -155.840735 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -46.364 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: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -465.445319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.445319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.445319 (E_RNA) where: Base-Base interactions energy: -311.564 where: short stacking energy: -144.092 Base-Backbone interact. energy: -0.058 local terms energy: -153.822704 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -45.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -441.153464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.153464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.153464 (E_RNA) where: Base-Base interactions energy: -300.284 where: short stacking energy: -134.390 Base-Backbone interact. energy: -0.928 local terms energy: -139.941650 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -20.037 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: 4, replica: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -445.651436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.651436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.651436 (E_RNA) where: Base-Base interactions energy: -295.423 where: short stacking energy: -137.900 Base-Backbone interact. energy: -0.111 local terms energy: -150.117230 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -40.051 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: 5, replica: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -446.467551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.467551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.467551 (E_RNA) where: Base-Base interactions energy: -302.836 where: short stacking energy: -134.650 Base-Backbone interact. energy: -0.540 local terms energy: -143.091817 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -42.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -340.362218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.362218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.362218 (E_RNA) where: Base-Base interactions energy: -236.126 where: short stacking energy: -102.238 Base-Backbone interact. energy: -0.882 local terms energy: -103.354142 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -22.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -357.036030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.036030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.036030 (E_RNA) where: Base-Base interactions energy: -259.588 where: short stacking energy: -110.784 Base-Backbone interact. energy: -0.123 local terms energy: -97.324825 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -24.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -242.621224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.621224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.621224 (E_RNA) where: Base-Base interactions energy: -133.806 where: short stacking energy: -82.694 Base-Backbone interact. energy: -0.155 local terms energy: -108.661032 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -15.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -142.154105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.154105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.154105 (E_RNA) where: Base-Base interactions energy: -44.192 where: short stacking energy: -34.594 Base-Backbone interact. energy: -0.911 local terms energy: -97.051266 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -7.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -193.152064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.152064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.152064 (E_RNA) where: Base-Base interactions energy: -97.661 where: short stacking energy: -52.280 Base-Backbone interact. energy: -0.552 local terms energy: -94.939003 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -6.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -468.169406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.169406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.169406 (E_RNA) where: Base-Base interactions energy: -309.565 where: short stacking energy: -148.541 Base-Backbone interact. energy: -0.595 local terms energy: -158.010076 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -46.908 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: 402 Temperature: 0.950000 Total energy: -458.833469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.833469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.833469 (E_RNA) where: Base-Base interactions energy: -309.680 where: short stacking energy: -144.979 Base-Backbone interact. energy: -0.003 local terms energy: -149.150344 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -431.048489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.048489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.048489 (E_RNA) where: Base-Base interactions energy: -295.802 where: short stacking energy: -133.157 Base-Backbone interact. energy: -0.073 local terms energy: -135.173037 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -17.250 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: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -447.402231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.402231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.402231 (E_RNA) where: Base-Base interactions energy: -313.665 where: short stacking energy: -134.452 Base-Backbone interact. energy: -0.162 local terms energy: -133.575266 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -422.160874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.160874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.160874 (E_RNA) where: Base-Base interactions energy: -298.558 where: short stacking energy: -120.242 Base-Backbone interact. energy: -0.297 local terms energy: -123.306058 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -31.216 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: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -363.241827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.241827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.241827 (E_RNA) where: Base-Base interactions energy: -240.629 where: short stacking energy: -115.627 Base-Backbone interact. energy: -1.106 local terms energy: -121.507094 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -28.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -386.972887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.972887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.972887 (E_RNA) where: Base-Base interactions energy: -251.534 where: short stacking energy: -109.645 Base-Backbone interact. energy: 1.347 local terms energy: -136.785678 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -32.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -234.599704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.599704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.599704 (E_RNA) where: Base-Base interactions energy: -137.760 where: short stacking energy: -83.489 Base-Backbone interact. energy: -0.260 local terms energy: -96.579875 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -8.200 tors. eta vs tors. theta energy: -19.218 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: 402 Temperature: 1.300000 Total energy: -197.054796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.054796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.054796 (E_RNA) where: Base-Base interactions energy: -106.116 where: short stacking energy: -57.976 Base-Backbone interact. energy: -0.261 local terms energy: -90.677652 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -8.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -127.359899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.359899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.359899 (E_RNA) where: Base-Base interactions energy: -56.359 where: short stacking energy: -55.158 Base-Backbone interact. energy: -0.707 local terms energy: -70.294490 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -10.590 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: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -472.822528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.822528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.822528 (E_RNA) where: Base-Base interactions energy: -323.149 where: short stacking energy: -156.761 Base-Backbone interact. energy: 0.846 local terms energy: -150.518690 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -44.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -453.467172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.467172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.467172 (E_RNA) where: Base-Base interactions energy: -307.917 where: short stacking energy: -144.686 Base-Backbone interact. energy: -0.130 local terms energy: -145.420810 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -20.544 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: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -446.689291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.689291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.689291 (E_RNA) where: Base-Base interactions energy: -299.282 where: short stacking energy: -144.258 Base-Backbone interact. energy: -0.254 local terms energy: -147.153658 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -43.590 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: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -451.435726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.435726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.435726 (E_RNA) where: Base-Base interactions energy: -300.124 where: short stacking energy: -137.974 Base-Backbone interact. energy: -2.502 local terms energy: -148.809980 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -42.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -416.346093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.346093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.346093 (E_RNA) where: Base-Base interactions energy: -282.342 where: short stacking energy: -132.936 Base-Backbone interact. energy: -0.935 local terms energy: -133.069127 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -41.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -391.811538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.811538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.811538 (E_RNA) where: Base-Base interactions energy: -253.895 where: short stacking energy: -116.110 Base-Backbone interact. energy: -0.614 local terms energy: -137.302590 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -27.474 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: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -345.024759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.024759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.024759 (E_RNA) where: Base-Base interactions energy: -234.753 where: short stacking energy: -109.222 Base-Backbone interact. energy: 4.257 local terms energy: -114.528799 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -27.889 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: 403 Temperature: 1.250000 Total energy: -252.652439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.652439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.652439 (E_RNA) where: Base-Base interactions energy: -149.087 where: short stacking energy: -75.152 Base-Backbone interact. energy: -0.134 local terms energy: -103.431117 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -13.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -228.962698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.962698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.962698 (E_RNA) where: Base-Base interactions energy: -139.133 where: short stacking energy: -81.683 Base-Backbone interact. energy: -0.158 local terms energy: -89.672131 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -11.997 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: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -138.476039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.476039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.476039 (E_RNA) where: Base-Base interactions energy: -58.400 where: short stacking energy: -38.042 Base-Backbone interact. energy: 0.933 local terms energy: -81.008517 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: 3.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -470.848988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.848988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.848988 (E_RNA) where: Base-Base interactions energy: -327.505 where: short stacking energy: -149.172 Base-Backbone interact. energy: -0.114 local terms energy: -143.230147 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -41.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -445.616955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.616955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.616955 (E_RNA) where: Base-Base interactions energy: -289.859 where: short stacking energy: -126.200 Base-Backbone interact. energy: -1.727 local terms energy: -154.030167 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -23.321 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: 3, replica: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -456.154599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.154599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.154599 (E_RNA) where: Base-Base interactions energy: -307.018 where: short stacking energy: -142.554 Base-Backbone interact. energy: 0.476 local terms energy: -149.612549 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -40.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -437.520984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.520984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.520984 (E_RNA) where: Base-Base interactions energy: -287.813 where: short stacking energy: -144.787 Base-Backbone interact. energy: -0.219 local terms energy: -149.489686 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -41.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -402.665985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.665985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.665985 (E_RNA) where: Base-Base interactions energy: -276.122 where: short stacking energy: -120.743 Base-Backbone interact. energy: -1.374 local terms energy: -125.169378 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -30.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -384.583850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.583850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.583850 (E_RNA) where: Base-Base interactions energy: -247.752 where: short stacking energy: -105.071 Base-Backbone interact. energy: -0.158 local terms energy: -136.673692 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -30.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -352.802217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.802217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.802217 (E_RNA) where: Base-Base interactions energy: -243.356 where: short stacking energy: -101.016 Base-Backbone interact. energy: -1.288 local terms energy: -108.158999 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -22.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -233.022185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.022185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.022185 (E_RNA) where: Base-Base interactions energy: -129.075 where: short stacking energy: -74.315 Base-Backbone interact. energy: -0.932 local terms energy: -103.015772 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -12.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -199.992482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.992482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.992482 (E_RNA) where: Base-Base interactions energy: -115.900 where: short stacking energy: -65.015 Base-Backbone interact. energy: -0.752 local terms energy: -83.340800 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -7.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -137.260355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.260355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.260355 (E_RNA) where: Base-Base interactions energy: -53.701 where: short stacking energy: -33.166 Base-Backbone interact. energy: -0.625 local terms energy: -82.935046 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: 1.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -456.093572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.093572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.093572 (E_RNA) where: Base-Base interactions energy: -302.337 where: short stacking energy: -141.117 Base-Backbone interact. energy: -0.351 local terms energy: -153.405930 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -465.873392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.873392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.873392 (E_RNA) where: Base-Base interactions energy: -319.403 where: short stacking energy: -143.651 Base-Backbone interact. energy: 0.269 local terms energy: -146.739871 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -440.859716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.859716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.859716 (E_RNA) where: Base-Base interactions energy: -304.750 where: short stacking energy: -143.731 Base-Backbone interact. energy: 1.031 local terms energy: -137.140270 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -39.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -421.877517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.877517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.877517 (E_RNA) where: Base-Base interactions energy: -300.465 where: short stacking energy: -131.196 Base-Backbone interact. energy: -0.135 local terms energy: -121.277740 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -33.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -386.172153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.172153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.172153 (E_RNA) where: Base-Base interactions energy: -245.117 where: short stacking energy: -106.188 Base-Backbone interact. energy: -0.154 local terms energy: -140.901165 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -30.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -367.141250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.141250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.141250 (E_RNA) where: Base-Base interactions energy: -239.847 where: short stacking energy: -104.752 Base-Backbone interact. energy: -0.752 local terms energy: -126.542369 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -24.013 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: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -348.276634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.276634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.276634 (E_RNA) where: Base-Base interactions energy: -234.002 where: short stacking energy: -92.058 Base-Backbone interact. energy: 0.428 local terms energy: -114.702092 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -17.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -270.033344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.033344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.033344 (E_RNA) where: Base-Base interactions energy: -162.998 where: short stacking energy: -85.761 Base-Backbone interact. energy: -0.576 local terms energy: -106.458972 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -23.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -248.682314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.682314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.682314 (E_RNA) where: Base-Base interactions energy: -148.649 where: short stacking energy: -72.069 Base-Backbone interact. energy: -0.256 local terms energy: -99.776719 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -9.851 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: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -129.377378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.377378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.377378 (E_RNA) where: Base-Base interactions energy: -40.036 where: short stacking energy: -27.417 Base-Backbone interact. energy: 0.178 local terms energy: -89.518964 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -1.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -477.124415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.124415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.124415 (E_RNA) where: Base-Base interactions energy: -325.315 where: short stacking energy: -150.827 Base-Backbone interact. energy: -0.362 local terms energy: -151.447368 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -43.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -444.305350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.305350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.305350 (E_RNA) where: Base-Base interactions energy: -304.827 where: short stacking energy: -138.919 Base-Backbone interact. energy: -0.480 local terms energy: -138.997737 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -439.660518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.660518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.660518 (E_RNA) where: Base-Base interactions energy: -296.423 where: short stacking energy: -132.648 Base-Backbone interact. energy: -0.481 local terms energy: -142.757253 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -41.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -429.874914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.874914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.874914 (E_RNA) where: Base-Base interactions energy: -289.734 where: short stacking energy: -136.047 Base-Backbone interact. energy: -0.023 local terms energy: -140.117983 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -43.963 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: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -394.955527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.955527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.955527 (E_RNA) where: Base-Base interactions energy: -268.009 where: short stacking energy: -124.632 Base-Backbone interact. energy: 1.521 local terms energy: -128.467744 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -36.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -370.907230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.907230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.907230 (E_RNA) where: Base-Base interactions energy: -251.902 where: short stacking energy: -108.982 Base-Backbone interact. energy: -0.820 local terms energy: -118.185597 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -23.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -349.742293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.742293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.742293 (E_RNA) where: Base-Base interactions energy: -229.041 where: short stacking energy: -94.321 Base-Backbone interact. energy: 0.255 local terms energy: -120.955606 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -20.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -247.025143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.025143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.025143 (E_RNA) where: Base-Base interactions energy: -146.028 where: short stacking energy: -94.083 Base-Backbone interact. energy: -0.012 local terms energy: -100.985278 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -20.147 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: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -223.991289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.991289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.991289 (E_RNA) where: Base-Base interactions energy: -142.103 where: short stacking energy: -71.914 Base-Backbone interact. energy: 1.146 local terms energy: -83.034230 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -14.418 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -10.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -126.640566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.640566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.640566 (E_RNA) where: Base-Base interactions energy: -48.334 where: short stacking energy: -48.334 Base-Backbone interact. energy: -0.289 local terms energy: -78.017304 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: 1.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -463.090414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.090414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.090414 (E_RNA) where: Base-Base interactions energy: -322.052 where: short stacking energy: -142.215 Base-Backbone interact. energy: -1.003 local terms energy: -140.034919 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -38.045 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: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -445.475174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.475174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.475174 (E_RNA) where: Base-Base interactions energy: -301.554 where: short stacking energy: -141.080 Base-Backbone interact. energy: -0.004 local terms energy: -143.917073 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -19.216 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: 3, replica: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -438.580093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.580093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.580093 (E_RNA) where: Base-Base interactions energy: -304.148 where: short stacking energy: -140.081 Base-Backbone interact. energy: 0.078 local terms energy: -134.509974 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -34.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -441.577961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.577961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.577961 (E_RNA) where: Base-Base interactions energy: -305.049 where: short stacking energy: -141.989 Base-Backbone interact. energy: -0.005 local terms energy: -136.524380 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -45.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -395.323621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.323621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.323621 (E_RNA) where: Base-Base interactions energy: -266.295 where: short stacking energy: -119.768 Base-Backbone interact. energy: -0.769 local terms energy: -128.259573 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -30.904 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: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -352.384318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.384318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.384318 (E_RNA) where: Base-Base interactions energy: -234.875 where: short stacking energy: -104.858 Base-Backbone interact. energy: -0.675 local terms energy: -116.833747 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -25.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -359.338373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.338373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.338373 (E_RNA) where: Base-Base interactions energy: -241.525 where: short stacking energy: -104.243 Base-Backbone interact. energy: -0.364 local terms energy: -117.449206 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -25.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -282.829473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.829473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.829473 (E_RNA) where: Base-Base interactions energy: -178.229 where: short stacking energy: -82.330 Base-Backbone interact. energy: -0.356 local terms energy: -104.244829 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -8.480 tors. eta vs tors. theta energy: -18.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -228.010937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.010937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.010937 (E_RNA) where: Base-Base interactions energy: -134.263 where: short stacking energy: -82.470 Base-Backbone interact. energy: 10.147 local terms energy: -103.894254 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -20.406 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: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -128.896093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.896093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.896093 (E_RNA) where: Base-Base interactions energy: -41.231 where: short stacking energy: -35.737 Base-Backbone interact. energy: -0.092 local terms energy: -87.573708 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: 3.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -466.048971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.048971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.048971 (E_RNA) where: Base-Base interactions energy: -316.121 where: short stacking energy: -142.643 Base-Backbone interact. energy: -0.037 local terms energy: -149.891459 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -41.489 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: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -450.159594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.159594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.159594 (E_RNA) where: Base-Base interactions energy: -305.579 where: short stacking energy: -140.404 Base-Backbone interact. energy: -0.138 local terms energy: -144.442568 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -42.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -439.814150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.814150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.814150 (E_RNA) where: Base-Base interactions energy: -292.754 where: short stacking energy: -139.273 Base-Backbone interact. energy: -0.023 local terms energy: -147.037330 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -43.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -438.255882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.255882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.255882 (E_RNA) where: Base-Base interactions energy: -300.281 where: short stacking energy: -142.208 Base-Backbone interact. energy: -0.021 local terms energy: -137.954236 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -39.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -405.386640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.386640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.386640 (E_RNA) where: Base-Base interactions energy: -271.330 where: short stacking energy: -119.585 Base-Backbone interact. energy: -0.053 local terms energy: -134.004019 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -35.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -357.641745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.641745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.641745 (E_RNA) where: Base-Base interactions energy: -247.536 where: short stacking energy: -96.071 Base-Backbone interact. energy: -0.455 local terms energy: -109.651158 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -16.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -360.810733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.810733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.810733 (E_RNA) where: Base-Base interactions energy: -231.742 where: short stacking energy: -97.315 Base-Backbone interact. energy: 0.781 local terms energy: -129.849728 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -31.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -292.743117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.743117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.743117 (E_RNA) where: Base-Base interactions energy: -184.554 where: short stacking energy: -80.742 Base-Backbone interact. energy: -0.183 local terms energy: -108.005772 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -16.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -240.423237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.423237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.423237 (E_RNA) where: Base-Base interactions energy: -137.074 where: short stacking energy: -81.440 Base-Backbone interact. energy: -0.471 local terms energy: -102.878363 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -13.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -123.333109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.333109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.333109 (E_RNA) where: Base-Base interactions energy: -38.812 where: short stacking energy: -35.846 Base-Backbone interact. energy: -0.113 local terms energy: -84.407891 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -6.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -471.101610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.101610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.101610 (E_RNA) where: Base-Base interactions energy: -321.213 where: short stacking energy: -148.062 Base-Backbone interact. energy: -0.711 local terms energy: -149.176734 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -42.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -456.787545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.787545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.787545 (E_RNA) where: Base-Base interactions energy: -303.727 where: short stacking energy: -145.976 Base-Backbone interact. energy: -0.249 local terms energy: -152.811036 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -23.232 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: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -427.577515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.577515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.577515 (E_RNA) where: Base-Base interactions energy: -288.249 where: short stacking energy: -136.057 Base-Backbone interact. energy: -0.121 local terms energy: -139.208059 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -41.739 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: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -414.475220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.475220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.475220 (E_RNA) where: Base-Base interactions energy: -273.315 where: short stacking energy: -118.349 Base-Backbone interact. energy: -0.388 local terms energy: -140.772074 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -34.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -430.542618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.542618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.542618 (E_RNA) where: Base-Base interactions energy: -288.470 where: short stacking energy: -131.630 Base-Backbone interact. energy: -0.808 local terms energy: -141.264761 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -45.064 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: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -367.542603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.542603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.542603 (E_RNA) where: Base-Base interactions energy: -251.545 where: short stacking energy: -97.887 Base-Backbone interact. energy: -0.299 local terms energy: -115.699212 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -21.747 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: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -367.633144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.633144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.633144 (E_RNA) where: Base-Base interactions energy: -251.016 where: short stacking energy: -108.832 Base-Backbone interact. energy: -0.488 local terms energy: -116.128840 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -25.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -333.448994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.448994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.448994 (E_RNA) where: Base-Base interactions energy: -230.811 where: short stacking energy: -93.719 Base-Backbone interact. energy: 0.658 local terms energy: -103.296198 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -16.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -202.392476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.392476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.392476 (E_RNA) where: Base-Base interactions energy: -107.718 where: short stacking energy: -66.126 Base-Backbone interact. energy: -0.017 local terms energy: -94.657013 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -22.985 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: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -130.822910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.822910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.822910 (E_RNA) where: Base-Base interactions energy: -46.122 where: short stacking energy: -40.136 Base-Backbone interact. energy: 0.372 local terms energy: -85.073309 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: 0.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -476.469098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.469098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.469098 (E_RNA) where: Base-Base interactions energy: -318.298 where: short stacking energy: -137.466 Base-Backbone interact. energy: -0.379 local terms energy: -157.792066 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -43.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -445.326248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.326248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.326248 (E_RNA) where: Base-Base interactions energy: -299.532 where: short stacking energy: -141.708 Base-Backbone interact. energy: -0.052 local terms energy: -145.742072 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -15.987 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: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -427.705744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.705744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.705744 (E_RNA) where: Base-Base interactions energy: -280.187 where: short stacking energy: -114.235 Base-Backbone interact. energy: -0.396 local terms energy: -147.123028 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -21.383 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: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -420.679659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.679659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.679659 (E_RNA) where: Base-Base interactions energy: -276.273 where: short stacking energy: -123.495 Base-Backbone interact. energy: -0.752 local terms energy: -143.654477 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -33.094 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: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -396.946071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.946071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.946071 (E_RNA) where: Base-Base interactions energy: -268.688 where: short stacking energy: -116.722 Base-Backbone interact. energy: -0.237 local terms energy: -128.021191 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -34.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -364.640957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.640957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.640957 (E_RNA) where: Base-Base interactions energy: -233.244 where: short stacking energy: -101.493 Base-Backbone interact. energy: -0.697 local terms energy: -130.699686 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -24.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -376.982891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.982891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.982891 (E_RNA) where: Base-Base interactions energy: -257.678 where: short stacking energy: -104.330 Base-Backbone interact. energy: -0.236 local terms energy: -119.069193 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -27.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -327.358870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.358870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.358870 (E_RNA) where: Base-Base interactions energy: -214.221 where: short stacking energy: -88.479 Base-Backbone interact. energy: -0.360 local terms energy: -112.777509 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -19.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -141.750115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.750115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.750115 (E_RNA) where: Base-Base interactions energy: -58.114 where: short stacking energy: -52.222 Base-Backbone interact. energy: 1.672 local terms energy: -85.308333 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: 1.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -123.731284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.731284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.731284 (E_RNA) where: Base-Base interactions energy: -42.562 where: short stacking energy: -32.115 Base-Backbone interact. energy: -1.309 local terms energy: -79.860052 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: 5.126 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: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -470.353371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.353371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.353371 (E_RNA) where: Base-Base interactions energy: -321.313 where: short stacking energy: -139.481 Base-Backbone interact. energy: -0.167 local terms energy: -148.873635 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -43.145 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: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -457.139756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.139756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.139756 (E_RNA) where: Base-Base interactions energy: -301.985 where: short stacking energy: -146.620 Base-Backbone interact. energy: -0.101 local terms energy: -155.054090 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -44.332 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: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -435.421681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.421681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.421681 (E_RNA) where: Base-Base interactions energy: -288.723 where: short stacking energy: -138.643 Base-Backbone interact. energy: 0.523 local terms energy: -147.221368 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -19.990 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: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -424.765710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.765710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.765710 (E_RNA) where: Base-Base interactions energy: -286.138 where: short stacking energy: -128.600 Base-Backbone interact. energy: -0.107 local terms energy: -138.521193 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -42.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -416.409795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.409795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.409795 (E_RNA) where: Base-Base interactions energy: -280.013 where: short stacking energy: -123.331 Base-Backbone interact. energy: 0.983 local terms energy: -137.379936 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -15.000 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: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -333.306183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.306183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.306183 (E_RNA) where: Base-Base interactions energy: -231.214 where: short stacking energy: -98.172 Base-Backbone interact. energy: 1.722 local terms energy: -103.814178 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -20.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -369.233877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.233877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.233877 (E_RNA) where: Base-Base interactions energy: -259.424 where: short stacking energy: -104.579 Base-Backbone interact. energy: 1.586 local terms energy: -111.395160 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -25.940 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: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -358.488787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.488787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.488787 (E_RNA) where: Base-Base interactions energy: -241.363 where: short stacking energy: -109.221 Base-Backbone interact. energy: -2.120 local terms energy: -115.005688 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -26.519 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: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -134.273274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.273274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.273274 (E_RNA) where: Base-Base interactions energy: -52.243 where: short stacking energy: -50.285 Base-Backbone interact. energy: -0.678 local terms energy: -81.352960 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -3.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -138.691215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.691215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.691215 (E_RNA) where: Base-Base interactions energy: -59.541 where: short stacking energy: -46.602 Base-Backbone interact. energy: -0.489 local terms energy: -78.661735 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: 1.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -477.152088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.152088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.152088 (E_RNA) where: Base-Base interactions energy: -327.885 where: short stacking energy: -148.199 Base-Backbone interact. energy: -2.906 local terms energy: -146.361380 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -41.894 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: 412 Temperature: 0.950000 Total energy: -463.534811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.534811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.534811 (E_RNA) where: Base-Base interactions energy: -312.608 where: short stacking energy: -134.874 Base-Backbone interact. energy: -0.286 local terms energy: -150.640880 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -40.810 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: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -435.879572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.879572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.879572 (E_RNA) where: Base-Base interactions energy: -302.051 where: short stacking energy: -146.613 Base-Backbone interact. energy: -0.579 local terms energy: -133.249373 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -44.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -426.532298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.532298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.532298 (E_RNA) where: Base-Base interactions energy: -285.150 where: short stacking energy: -130.114 Base-Backbone interact. energy: -0.096 local terms energy: -141.286243 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -405.856897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.856897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.856897 (E_RNA) where: Base-Base interactions energy: -282.485 where: short stacking energy: -132.098 Base-Backbone interact. energy: -0.157 local terms energy: -123.215000 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -33.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -340.933007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.933007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.933007 (E_RNA) where: Base-Base interactions energy: -228.958 where: short stacking energy: -97.370 Base-Backbone interact. energy: -0.555 local terms energy: -111.420093 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -9.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -357.696942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.696942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.696942 (E_RNA) where: Base-Base interactions energy: -244.055 where: short stacking energy: -106.720 Base-Backbone interact. energy: -0.365 local terms energy: -113.276881 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -25.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -343.709603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.709603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.709603 (E_RNA) where: Base-Base interactions energy: -247.314 where: short stacking energy: -104.335 Base-Backbone interact. energy: -0.044 local terms energy: -96.351701 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -12.577 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -16.413 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: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -149.826256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.826256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.826256 (E_RNA) where: Base-Base interactions energy: -70.162 where: short stacking energy: -51.760 Base-Backbone interact. energy: -0.245 local terms energy: -79.418918 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -6.327 tors. eta vs tors. theta energy: -5.162 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: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -131.525689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.525689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.525689 (E_RNA) where: Base-Base interactions energy: -46.341 where: short stacking energy: -44.522 Base-Backbone interact. energy: 0.171 local terms energy: -85.356204 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -3.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -472.192738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.192738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.192738 (E_RNA) where: Base-Base interactions energy: -326.816 where: short stacking energy: -147.998 Base-Backbone interact. energy: -0.298 local terms energy: -145.078747 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -20.116 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: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -459.984132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.984132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.984132 (E_RNA) where: Base-Base interactions energy: -310.858 where: short stacking energy: -142.855 Base-Backbone interact. energy: -0.377 local terms energy: -148.748611 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -20.419 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: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -444.230124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.230124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.230124 (E_RNA) where: Base-Base interactions energy: -303.049 where: short stacking energy: -132.398 Base-Backbone interact. energy: -0.170 local terms energy: -141.011404 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -46.414 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: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -433.924455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.924455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.924455 (E_RNA) where: Base-Base interactions energy: -291.620 where: short stacking energy: -135.546 Base-Backbone interact. energy: 0.164 local terms energy: -142.469130 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -22.386 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: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -390.604254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.604254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.604254 (E_RNA) where: Base-Base interactions energy: -268.718 where: short stacking energy: -119.709 Base-Backbone interact. energy: 1.914 local terms energy: -123.800758 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -30.486 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: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -365.436162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.436162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.436162 (E_RNA) where: Base-Base interactions energy: -236.681 where: short stacking energy: -108.309 Base-Backbone interact. energy: -0.309 local terms energy: -128.446369 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -28.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -327.864183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.864183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.864183 (E_RNA) where: Base-Base interactions energy: -235.330 where: short stacking energy: -88.395 Base-Backbone interact. energy: 0.904 local terms energy: -93.438360 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -17.160 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: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -338.878592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.878592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.878592 (E_RNA) where: Base-Base interactions energy: -221.503 where: short stacking energy: -91.129 Base-Backbone interact. energy: -0.252 local terms energy: -117.123563 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -19.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -204.254291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.254291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.254291 (E_RNA) where: Base-Base interactions energy: -143.556 where: short stacking energy: -67.722 Base-Backbone interact. energy: -0.482 local terms energy: -60.215627 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -11.038 flat angles P-C4'-P energy: -4.052 tors. eta vs tors. theta energy: -1.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -123.133486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.133486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.133486 (E_RNA) where: Base-Base interactions energy: -40.790 where: short stacking energy: -28.279 Base-Backbone interact. energy: -1.862 local terms energy: -80.481315 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: 4.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -472.622990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.622990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.622990 (E_RNA) where: Base-Base interactions energy: -318.435 where: short stacking energy: -145.434 Base-Backbone interact. energy: -0.972 local terms energy: -153.216517 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -41.538 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: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -461.316310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.316310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.316310 (E_RNA) where: Base-Base interactions energy: -314.495 where: short stacking energy: -147.548 Base-Backbone interact. energy: -0.044 local terms energy: -146.777336 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -46.615 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: 414 Temperature: 1.000000 Total energy: -447.562568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.562568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.562568 (E_RNA) where: Base-Base interactions energy: -308.009 where: short stacking energy: -141.961 Base-Backbone interact. energy: -0.119 local terms energy: -139.434502 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -19.553 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: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -425.344596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.344596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.344596 (E_RNA) where: Base-Base interactions energy: -282.334 where: short stacking energy: -129.931 Base-Backbone interact. energy: -0.223 local terms energy: -142.788124 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -412.711446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.711446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.711446 (E_RNA) where: Base-Base interactions energy: -270.821 where: short stacking energy: -127.352 Base-Backbone interact. energy: 0.634 local terms energy: -142.524793 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -19.231 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: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -387.056862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.056862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.056862 (E_RNA) where: Base-Base interactions energy: -252.220 where: short stacking energy: -105.658 Base-Backbone interact. energy: -0.020 local terms energy: -134.817059 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -32.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -314.076084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.076084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.076084 (E_RNA) where: Base-Base interactions energy: -194.706 where: short stacking energy: -93.195 Base-Backbone interact. energy: 0.848 local terms energy: -120.218174 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -20.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -310.474638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.474638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.474638 (E_RNA) where: Base-Base interactions energy: -213.166 where: short stacking energy: -81.707 Base-Backbone interact. energy: 1.719 local terms energy: -99.027790 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -11.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -224.055899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.055899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.055899 (E_RNA) where: Base-Base interactions energy: -111.409 where: short stacking energy: -60.669 Base-Backbone interact. energy: -1.621 local terms energy: -111.025141 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -17.652 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: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -138.434145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.434145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.434145 (E_RNA) where: Base-Base interactions energy: -50.001 where: short stacking energy: -47.637 Base-Backbone interact. energy: -0.109 local terms energy: -88.323293 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -3.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -479.970486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.970486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.970486 (E_RNA) where: Base-Base interactions energy: -328.184 where: short stacking energy: -148.206 Base-Backbone interact. energy: -0.225 local terms energy: -151.562063 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -463.156371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.156371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.156371 (E_RNA) where: Base-Base interactions energy: -307.271 where: short stacking energy: -141.053 Base-Backbone interact. energy: -1.122 local terms energy: -154.763640 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -43.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -444.693233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.693233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.693233 (E_RNA) where: Base-Base interactions energy: -301.333 where: short stacking energy: -138.108 Base-Backbone interact. energy: -0.778 local terms energy: -142.582191 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -40.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -423.151062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.151062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.151062 (E_RNA) where: Base-Base interactions energy: -278.656 where: short stacking energy: -126.271 Base-Backbone interact. energy: -0.010 local terms energy: -144.485750 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -415.943500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.943500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.943500 (E_RNA) where: Base-Base interactions energy: -285.830 where: short stacking energy: -136.046 Base-Backbone interact. energy: -0.009 local terms energy: -130.103964 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -388.822285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.822285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.822285 (E_RNA) where: Base-Base interactions energy: -253.658 where: short stacking energy: -112.376 Base-Backbone interact. energy: -0.077 local terms energy: -135.087612 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -26.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -320.345197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.345197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.345197 (E_RNA) where: Base-Base interactions energy: -207.521 where: short stacking energy: -75.270 Base-Backbone interact. energy: -0.602 local terms energy: -112.222279 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -15.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -334.565401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.565401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.565401 (E_RNA) where: Base-Base interactions energy: -228.311 where: short stacking energy: -86.090 Base-Backbone interact. energy: 0.495 local terms energy: -106.750063 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -18.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -209.988482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.988482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.988482 (E_RNA) where: Base-Base interactions energy: -116.153 where: short stacking energy: -57.537 Base-Backbone interact. energy: 0.721 local terms energy: -94.555933 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -0.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -127.762438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.762438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.762438 (E_RNA) where: Base-Base interactions energy: -50.556 where: short stacking energy: -45.561 Base-Backbone interact. energy: -0.114 local terms energy: -77.092193 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -4.535 tors. eta vs tors. theta energy: -2.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -471.580768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.580768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.580768 (E_RNA) where: Base-Base interactions energy: -317.174 where: short stacking energy: -141.865 Base-Backbone interact. energy: -0.157 local terms energy: -154.249564 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -468.953078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.953078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.953078 (E_RNA) where: Base-Base interactions energy: -308.570 where: short stacking energy: -145.498 Base-Backbone interact. energy: -0.003 local terms energy: -160.379282 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -435.634044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.634044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.634044 (E_RNA) where: Base-Base interactions energy: -295.620 where: short stacking energy: -139.057 Base-Backbone interact. energy: -0.991 local terms energy: -139.023099 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -403.172221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.172221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.172221 (E_RNA) where: Base-Base interactions energy: -270.428 where: short stacking energy: -140.896 Base-Backbone interact. energy: -0.085 local terms energy: -132.658848 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -410.128964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.128964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.128964 (E_RNA) where: Base-Base interactions energy: -265.547 where: short stacking energy: -125.691 Base-Backbone interact. energy: -0.007 local terms energy: -144.574377 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -38.025 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: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -378.731580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.731580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.731580 (E_RNA) where: Base-Base interactions energy: -263.239 where: short stacking energy: -115.190 Base-Backbone interact. energy: -0.168 local terms energy: -115.325009 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -15.812 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: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -359.630489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.630489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.630489 (E_RNA) where: Base-Base interactions energy: -245.214 where: short stacking energy: -101.294 Base-Backbone interact. energy: 0.007 local terms energy: -114.423142 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -17.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -313.239473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.239473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.239473 (E_RNA) where: Base-Base interactions energy: -196.786 where: short stacking energy: -80.161 Base-Backbone interact. energy: -0.088 local terms energy: -116.365273 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -19.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -218.552645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.552645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.552645 (E_RNA) where: Base-Base interactions energy: -119.207 where: short stacking energy: -65.458 Base-Backbone interact. energy: -0.499 local terms energy: -98.846733 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -11.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -140.270593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.270593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.270593 (E_RNA) where: Base-Base interactions energy: -59.806 where: short stacking energy: -50.283 Base-Backbone interact. energy: -0.379 local terms energy: -80.085064 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -10.871 flat angles P-C4'-P energy: -17.063 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: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -471.086170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.086170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.086170 (E_RNA) where: Base-Base interactions energy: -321.431 where: short stacking energy: -141.732 Base-Backbone interact. energy: -0.414 local terms energy: -149.240845 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -42.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -456.018925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.018925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.018925 (E_RNA) where: Base-Base interactions energy: -308.316 where: short stacking energy: -142.264 Base-Backbone interact. energy: -0.039 local terms energy: -147.663696 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -43.183 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: 417 Temperature: 1.000000 Total energy: -441.140677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.140677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.140677 (E_RNA) where: Base-Base interactions energy: -298.467 where: short stacking energy: -136.075 Base-Backbone interact. energy: -0.065 local terms energy: -142.608450 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -43.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -415.040397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.040397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.040397 (E_RNA) where: Base-Base interactions energy: -271.695 where: short stacking energy: -131.616 Base-Backbone interact. energy: -0.022 local terms energy: -143.323234 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -40.112 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: 417 Temperature: 1.100000 Total energy: -389.383349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.383349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.383349 (E_RNA) where: Base-Base interactions energy: -271.722 where: short stacking energy: -125.275 Base-Backbone interact. energy: 0.579 local terms energy: -118.240876 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -26.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -395.996277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.996277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.996277 (E_RNA) where: Base-Base interactions energy: -266.470 where: short stacking energy: -121.209 Base-Backbone interact. energy: -1.179 local terms energy: -128.348080 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -34.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -360.332607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.332607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.332607 (E_RNA) where: Base-Base interactions energy: -252.885 where: short stacking energy: -110.844 Base-Backbone interact. energy: -0.735 local terms energy: -106.711944 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -19.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -361.021125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.021125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.021125 (E_RNA) where: Base-Base interactions energy: -233.384 where: short stacking energy: -96.190 Base-Backbone interact. energy: -0.018 local terms energy: -127.618569 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -31.264 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: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -229.960201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.960201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.960201 (E_RNA) where: Base-Base interactions energy: -145.652 where: short stacking energy: -67.464 Base-Backbone interact. energy: -0.470 local terms energy: -83.837860 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -10.462 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: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -132.054268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.054268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.054268 (E_RNA) where: Base-Base interactions energy: -46.134 where: short stacking energy: -17.891 Base-Backbone interact. energy: 2.441 local terms energy: -88.361185 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: 3.132 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: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -456.860472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.860472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.860472 (E_RNA) where: Base-Base interactions energy: -301.974 where: short stacking energy: -135.372 Base-Backbone interact. energy: -0.543 local terms energy: -154.342908 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -41.660 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: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -456.725164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.725164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.725164 (E_RNA) where: Base-Base interactions energy: -311.019 where: short stacking energy: -140.931 Base-Backbone interact. energy: -0.779 local terms energy: -144.926718 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -439.820899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.820899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.820899 (E_RNA) where: Base-Base interactions energy: -294.591 where: short stacking energy: -130.619 Base-Backbone interact. energy: 3.299 local terms energy: -148.529077 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -20.231 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: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -426.862146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.862146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.862146 (E_RNA) where: Base-Base interactions energy: -282.828 where: short stacking energy: -132.347 Base-Backbone interact. energy: -0.023 local terms energy: -144.011359 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -41.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -384.093572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.093572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.093572 (E_RNA) where: Base-Base interactions energy: -264.954 where: short stacking energy: -114.076 Base-Backbone interact. energy: 0.618 local terms energy: -119.757582 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -26.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -392.802347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.802347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.802347 (E_RNA) where: Base-Base interactions energy: -263.773 where: short stacking energy: -120.736 Base-Backbone interact. energy: -0.326 local terms energy: -128.703258 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -34.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -344.150478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.150478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.150478 (E_RNA) where: Base-Base interactions energy: -228.761 where: short stacking energy: -100.369 Base-Backbone interact. energy: -0.109 local terms energy: -115.279826 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -20.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -339.535408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.535408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.535408 (E_RNA) where: Base-Base interactions energy: -233.942 where: short stacking energy: -99.585 Base-Backbone interact. energy: -0.661 local terms energy: -104.932780 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -20.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -235.924519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.924519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.924519 (E_RNA) where: Base-Base interactions energy: -138.332 where: short stacking energy: -79.526 Base-Backbone interact. energy: -0.132 local terms energy: -97.460913 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -10.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -142.265337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.265337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.265337 (E_RNA) where: Base-Base interactions energy: -58.929 where: short stacking energy: -43.441 Base-Backbone interact. energy: 3.157 local terms energy: -86.492965 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: 0.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -465.271310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.271310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.271310 (E_RNA) where: Base-Base interactions energy: -313.552 where: short stacking energy: -142.606 Base-Backbone interact. energy: -0.007 local terms energy: -151.711624 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -41.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -463.716771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.716771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.716771 (E_RNA) where: Base-Base interactions energy: -322.977 where: short stacking energy: -138.447 Base-Backbone interact. energy: -0.116 local terms energy: -140.623046 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -43.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -445.438199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.438199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.438199 (E_RNA) where: Base-Base interactions energy: -300.803 where: short stacking energy: -140.279 Base-Backbone interact. energy: -1.256 local terms energy: -143.379250 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -41.367 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: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -431.911831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.911831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.911831 (E_RNA) where: Base-Base interactions energy: -284.262 where: short stacking energy: -131.695 Base-Backbone interact. energy: -0.304 local terms energy: -147.345968 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -40.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -402.064468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.064468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.064468 (E_RNA) where: Base-Base interactions energy: -263.851 where: short stacking energy: -107.694 Base-Backbone interact. energy: -0.206 local terms energy: -138.006873 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -28.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -376.761995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.761995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.761995 (E_RNA) where: Base-Base interactions energy: -256.023 where: short stacking energy: -109.618 Base-Backbone interact. energy: -1.248 local terms energy: -119.490786 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -16.894 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: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -350.179154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.179154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.179154 (E_RNA) where: Base-Base interactions energy: -236.521 where: short stacking energy: -110.781 Base-Backbone interact. energy: 0.206 local terms energy: -113.863954 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -26.959 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: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -343.281749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.281749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.281749 (E_RNA) where: Base-Base interactions energy: -240.065 where: short stacking energy: -98.927 Base-Backbone interact. energy: -0.461 local terms energy: -102.755460 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -18.120 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: 419 Temperature: 1.300000 Total energy: -238.732985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.732985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.732985 (E_RNA) where: Base-Base interactions energy: -148.062 where: short stacking energy: -79.244 Base-Backbone interact. energy: -1.289 local terms energy: -89.381506 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -11.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -150.875465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.875465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.875465 (E_RNA) where: Base-Base interactions energy: -78.206 where: short stacking energy: -50.645 Base-Backbone interact. energy: -0.619 local terms energy: -72.050558 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: -4.522 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: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -477.329603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.329603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.329603 (E_RNA) where: Base-Base interactions energy: -326.684 where: short stacking energy: -149.237 Base-Backbone interact. energy: -1.424 local terms energy: -149.221109 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -42.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -447.000069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.000069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.000069 (E_RNA) where: Base-Base interactions energy: -304.371 where: short stacking energy: -142.935 Base-Backbone interact. energy: 0.800 local terms energy: -143.428960 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -42.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -438.717158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.717158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.717158 (E_RNA) where: Base-Base interactions energy: -298.733 where: short stacking energy: -142.316 Base-Backbone interact. energy: -0.007 local terms energy: -139.976669 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -43.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -433.047994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.047994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.047994 (E_RNA) where: Base-Base interactions energy: -302.010 where: short stacking energy: -136.592 Base-Backbone interact. energy: -0.083 local terms energy: -130.954379 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -41.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -373.179670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.179670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.179670 (E_RNA) where: Base-Base interactions energy: -248.913 where: short stacking energy: -115.470 Base-Backbone interact. energy: 0.144 local terms energy: -124.410409 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -34.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -396.986501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.986501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.986501 (E_RNA) where: Base-Base interactions energy: -265.279 where: short stacking energy: -116.815 Base-Backbone interact. energy: -1.834 local terms energy: -129.873884 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -36.334 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: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -322.151702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.151702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.151702 (E_RNA) where: Base-Base interactions energy: -217.917 where: short stacking energy: -92.580 Base-Backbone interact. energy: -0.776 local terms energy: -103.458840 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -14.313 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: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -355.228109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.228109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.228109 (E_RNA) where: Base-Base interactions energy: -245.249 where: short stacking energy: -98.356 Base-Backbone interact. energy: -0.220 local terms energy: -109.759091 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -25.854 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: 420 Temperature: 1.300000 Total energy: -227.770324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.770324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.770324 (E_RNA) where: Base-Base interactions energy: -128.880 where: short stacking energy: -65.053 Base-Backbone interact. energy: -0.209 local terms energy: -98.681739 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -6.902 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: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -154.795076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.795076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.795076 (E_RNA) where: Base-Base interactions energy: -61.517 where: short stacking energy: -59.216 Base-Backbone interact. energy: -0.364 local terms energy: -92.913665 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -8.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -468.137211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.137211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.137211 (E_RNA) where: Base-Base interactions energy: -326.116 where: short stacking energy: -138.761 Base-Backbone interact. energy: -0.602 local terms energy: -141.418666 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -436.007477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.007477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.007477 (E_RNA) where: Base-Base interactions energy: -284.402 where: short stacking energy: -136.390 Base-Backbone interact. energy: -0.320 local terms energy: -151.285232 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -40.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -444.282633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.282633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.282633 (E_RNA) where: Base-Base interactions energy: -304.336 where: short stacking energy: -146.531 Base-Backbone interact. energy: -0.230 local terms energy: -139.716342 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -43.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -427.981497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.981497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.981497 (E_RNA) where: Base-Base interactions energy: -280.547 where: short stacking energy: -132.803 Base-Backbone interact. energy: -0.305 local terms energy: -147.129382 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -39.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -403.563122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.563122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.563122 (E_RNA) where: Base-Base interactions energy: -269.821 where: short stacking energy: -114.825 Base-Backbone interact. energy: -0.305 local terms energy: -133.437240 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -31.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -374.040824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.040824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.040824 (E_RNA) where: Base-Base interactions energy: -255.450 where: short stacking energy: -109.594 Base-Backbone interact. energy: -0.218 local terms energy: -118.372658 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -29.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -340.521336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.521336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.521336 (E_RNA) where: Base-Base interactions energy: -216.368 where: short stacking energy: -96.323 Base-Backbone interact. energy: -0.718 local terms energy: -123.435567 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -24.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -366.480525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.480525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.480525 (E_RNA) where: Base-Base interactions energy: -245.528 where: short stacking energy: -108.520 Base-Backbone interact. energy: -0.664 local terms energy: -120.288707 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -24.339 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: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -229.397624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.397624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.397624 (E_RNA) where: Base-Base interactions energy: -135.127 where: short stacking energy: -76.857 Base-Backbone interact. energy: -0.252 local terms energy: -94.018297 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -6.612 tors. eta vs tors. theta energy: -14.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -119.794779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.794779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.794779 (E_RNA) where: Base-Base interactions energy: -38.248 where: short stacking energy: -34.731 Base-Backbone interact. energy: 1.133 local terms energy: -82.679165 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: 5.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -469.549381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.549381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.549381 (E_RNA) where: Base-Base interactions energy: -326.788 where: short stacking energy: -138.384 Base-Backbone interact. energy: -0.144 local terms energy: -142.617064 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -41.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -452.490589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.490589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.490589 (E_RNA) where: Base-Base interactions energy: -305.871 where: short stacking energy: -146.251 Base-Backbone interact. energy: -0.149 local terms energy: -146.470720 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -44.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -419.724259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.724259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.724259 (E_RNA) where: Base-Base interactions energy: -288.417 where: short stacking energy: -120.790 Base-Backbone interact. energy: -0.239 local terms energy: -131.068933 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -31.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -427.394006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.394006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.394006 (E_RNA) where: Base-Base interactions energy: -290.217 where: short stacking energy: -135.042 Base-Backbone interact. energy: 0.168 local terms energy: -137.345033 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -18.895 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: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -388.578969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.578969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.578969 (E_RNA) where: Base-Base interactions energy: -263.343 where: short stacking energy: -124.788 Base-Backbone interact. energy: 2.120 local terms energy: -127.355913 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -30.074 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: 422 Temperature: 1.150000 Total energy: -332.186408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.186408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.186408 (E_RNA) where: Base-Base interactions energy: -224.406 where: short stacking energy: -98.013 Base-Backbone interact. energy: -0.487 local terms energy: -107.294073 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -21.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -345.083514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.083514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.083514 (E_RNA) where: Base-Base interactions energy: -233.342 where: short stacking energy: -108.610 Base-Backbone interact. energy: 1.859 local terms energy: -113.600445 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -23.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -310.595115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.595115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.595115 (E_RNA) where: Base-Base interactions energy: -202.304 where: short stacking energy: -82.255 Base-Backbone interact. energy: -0.844 local terms energy: -107.446769 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -16.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -229.749355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.749355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.749355 (E_RNA) where: Base-Base interactions energy: -136.393 where: short stacking energy: -79.521 Base-Backbone interact. energy: -0.153 local terms energy: -93.203190 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -13.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -201.982038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.982038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.982038 (E_RNA) where: Base-Base interactions energy: -115.089 where: short stacking energy: -59.131 Base-Backbone interact. energy: -2.021 local terms energy: -84.871764 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -5.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -471.963734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.963734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.963734 (E_RNA) where: Base-Base interactions energy: -322.118 where: short stacking energy: -143.240 Base-Backbone interact. energy: -0.071 local terms energy: -149.774933 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -457.534307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.534307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.534307 (E_RNA) where: Base-Base interactions energy: -310.854 where: short stacking energy: -142.063 Base-Backbone interact. energy: -0.013 local terms energy: -146.668116 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -45.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -442.279732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.279732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.279732 (E_RNA) where: Base-Base interactions energy: -297.486 where: short stacking energy: -132.018 Base-Backbone interact. energy: -0.195 local terms energy: -144.598160 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -22.200 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: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -424.710513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.710513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.710513 (E_RNA) where: Base-Base interactions energy: -296.895 where: short stacking energy: -118.171 Base-Backbone interact. energy: 2.338 local terms energy: -130.153892 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -34.372 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: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -414.763468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.763468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.763468 (E_RNA) where: Base-Base interactions energy: -280.017 where: short stacking energy: -125.339 Base-Backbone interact. energy: -0.262 local terms energy: -134.483957 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -36.802 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: 423 Temperature: 1.150000 Total energy: -352.041265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.041265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.041265 (E_RNA) where: Base-Base interactions energy: -233.741 where: short stacking energy: -106.949 Base-Backbone interact. energy: -0.768 local terms energy: -117.533094 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -24.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -339.180339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.180339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.180339 (E_RNA) where: Base-Base interactions energy: -237.885 where: short stacking energy: -101.895 Base-Backbone interact. energy: 1.072 local terms energy: -102.367534 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -17.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -290.789630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.789630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.789630 (E_RNA) where: Base-Base interactions energy: -184.272 where: short stacking energy: -86.317 Base-Backbone interact. energy: -0.827 local terms energy: -105.690152 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -16.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -243.073325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.073325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.073325 (E_RNA) where: Base-Base interactions energy: -147.925 where: short stacking energy: -84.260 Base-Backbone interact. energy: -0.171 local terms energy: -94.977983 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -15.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -218.861578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.861578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.861578 (E_RNA) where: Base-Base interactions energy: -137.293 where: short stacking energy: -66.360 Base-Backbone interact. energy: -1.346 local terms energy: -80.222770 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -3.276 tors. eta vs tors. theta energy: -12.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -472.126624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.126624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.126624 (E_RNA) where: Base-Base interactions energy: -323.455 where: short stacking energy: -144.929 Base-Backbone interact. energy: -0.051 local terms energy: -148.620849 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -41.996 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: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -447.086615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.086615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.086615 (E_RNA) where: Base-Base interactions energy: -304.167 where: short stacking energy: -142.197 Base-Backbone interact. energy: -0.020 local terms energy: -142.899278 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -42.335 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: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -453.380014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.380014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.380014 (E_RNA) where: Base-Base interactions energy: -318.986 where: short stacking energy: -152.326 Base-Backbone interact. energy: -0.015 local terms energy: -134.378488 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -40.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -432.321165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.321165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.321165 (E_RNA) where: Base-Base interactions energy: -291.992 where: short stacking energy: -131.801 Base-Backbone interact. energy: -0.113 local terms energy: -140.215821 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -382.776542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.776542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.776542 (E_RNA) where: Base-Base interactions energy: -268.838 where: short stacking energy: -118.924 Base-Backbone interact. energy: -0.025 local terms energy: -113.913566 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -29.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -384.430694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.430694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.430694 (E_RNA) where: Base-Base interactions energy: -256.456 where: short stacking energy: -116.558 Base-Backbone interact. energy: -0.458 local terms energy: -127.516871 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -32.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -367.820770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.820770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.820770 (E_RNA) where: Base-Base interactions energy: -244.591 where: short stacking energy: -105.724 Base-Backbone interact. energy: -0.869 local terms energy: -122.360283 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -23.454 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: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -281.913232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.913232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.913232 (E_RNA) where: Base-Base interactions energy: -179.006 where: short stacking energy: -73.477 Base-Backbone interact. energy: -0.870 local terms energy: -102.037342 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -8.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -235.504250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.504250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.504250 (E_RNA) where: Base-Base interactions energy: -136.260 where: short stacking energy: -72.676 Base-Backbone interact. energy: -0.579 local terms energy: -98.665642 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -13.608 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: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -228.933628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.933628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.933628 (E_RNA) where: Base-Base interactions energy: -125.520 where: short stacking energy: -73.900 Base-Backbone interact. energy: -0.542 local terms energy: -102.871886 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -15.060 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: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -469.341118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.341118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.341118 (E_RNA) where: Base-Base interactions energy: -321.390 where: short stacking energy: -140.253 Base-Backbone interact. energy: -0.479 local terms energy: -147.471938 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -42.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -449.576814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.576814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.576814 (E_RNA) where: Base-Base interactions energy: -306.993 where: short stacking energy: -144.661 Base-Backbone interact. energy: -0.011 local terms energy: -142.572529 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -40.756 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: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -439.438517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.438517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.438517 (E_RNA) where: Base-Base interactions energy: -296.187 where: short stacking energy: -137.183 Base-Backbone interact. energy: -0.126 local terms energy: -143.125923 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -20.774 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: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -427.777062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.777062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.777062 (E_RNA) where: Base-Base interactions energy: -299.588 where: short stacking energy: -142.106 Base-Backbone interact. energy: -0.276 local terms energy: -127.913742 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -34.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -373.442933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.442933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.442933 (E_RNA) where: Base-Base interactions energy: -248.011 where: short stacking energy: -107.320 Base-Backbone interact. energy: -0.182 local terms energy: -125.249192 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -29.690 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: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -375.641004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.641004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.641004 (E_RNA) where: Base-Base interactions energy: -253.819 where: short stacking energy: -111.007 Base-Backbone interact. energy: -0.275 local terms energy: -121.546553 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -24.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -348.018786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.018786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.018786 (E_RNA) where: Base-Base interactions energy: -225.299 where: short stacking energy: -103.694 Base-Backbone interact. energy: -0.879 local terms energy: -121.840508 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -26.874 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: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -283.937576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.937576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.937576 (E_RNA) where: Base-Base interactions energy: -179.785 where: short stacking energy: -73.275 Base-Backbone interact. energy: -0.721 local terms energy: -103.431976 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -13.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -212.134239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.134239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.134239 (E_RNA) where: Base-Base interactions energy: -112.481 where: short stacking energy: -62.432 Base-Backbone interact. energy: -0.615 local terms energy: -99.038756 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -14.706 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: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -246.896859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.896859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.896859 (E_RNA) where: Base-Base interactions energy: -164.254 where: short stacking energy: -71.692 Base-Backbone interact. energy: -0.008 local terms energy: -82.635004 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -12.627 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -15.221 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: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -445.280592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.280592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.280592 (E_RNA) where: Base-Base interactions energy: -298.983 where: short stacking energy: -139.171 Base-Backbone interact. energy: -0.028 local terms energy: -146.269053 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -41.951 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: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -466.554435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.554435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.554435 (E_RNA) where: Base-Base interactions energy: -315.642 where: short stacking energy: -140.882 Base-Backbone interact. energy: -0.562 local terms energy: -150.350712 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -436.542045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.542045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.542045 (E_RNA) where: Base-Base interactions energy: -297.455 where: short stacking energy: -141.436 Base-Backbone interact. energy: -0.083 local terms energy: -139.004095 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -45.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -439.442560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.442560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.442560 (E_RNA) where: Base-Base interactions energy: -304.779 where: short stacking energy: -132.605 Base-Backbone interact. energy: -0.087 local terms energy: -134.577099 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -38.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -387.022484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.022484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.022484 (E_RNA) where: Base-Base interactions energy: -271.380 where: short stacking energy: -112.411 Base-Backbone interact. energy: -0.102 local terms energy: -115.540943 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -27.195 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: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -359.019626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.019626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.019626 (E_RNA) where: Base-Base interactions energy: -245.052 where: short stacking energy: -102.925 Base-Backbone interact. energy: -0.199 local terms energy: -113.767780 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -7.529 tors. eta vs tors. theta energy: -25.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -291.791037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.791037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.791037 (E_RNA) where: Base-Base interactions energy: -182.309 where: short stacking energy: -89.217 Base-Backbone interact. energy: -1.723 local terms energy: -107.759368 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -19.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -347.320840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.320840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.320840 (E_RNA) where: Base-Base interactions energy: -232.551 where: short stacking energy: -82.366 Base-Backbone interact. energy: -0.397 local terms energy: -114.373316 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -16.748 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: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -270.401845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.401845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.401845 (E_RNA) where: Base-Base interactions energy: -191.890 where: short stacking energy: -83.893 Base-Backbone interact. energy: 0.387 local terms energy: -78.898397 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -13.205 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -11.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -210.611803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.611803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.611803 (E_RNA) where: Base-Base interactions energy: -117.653 where: short stacking energy: -66.131 Base-Backbone interact. energy: 1.900 local terms energy: -94.858230 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -9.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -455.269638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.269638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.269638 (E_RNA) where: Base-Base interactions energy: -309.014 where: short stacking energy: -151.594 Base-Backbone interact. energy: -0.021 local terms energy: -146.234004 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -43.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -457.568976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.568976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.568976 (E_RNA) where: Base-Base interactions energy: -309.068 where: short stacking energy: -139.713 Base-Backbone interact. energy: -0.125 local terms energy: -148.375727 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -23.878 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: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -457.234121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.234121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.234121 (E_RNA) where: Base-Base interactions energy: -300.713 where: short stacking energy: -146.412 Base-Backbone interact. energy: -0.101 local terms energy: -156.420675 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -46.319 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: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -388.892101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.892101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.892101 (E_RNA) where: Base-Base interactions energy: -259.664 where: short stacking energy: -113.527 Base-Backbone interact. energy: 0.707 local terms energy: -129.935552 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -33.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -424.246475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.246475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.246475 (E_RNA) where: Base-Base interactions energy: -286.539 where: short stacking energy: -128.430 Base-Backbone interact. energy: -0.318 local terms energy: -137.389981 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -16.514 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: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -368.879924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.879924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.879924 (E_RNA) where: Base-Base interactions energy: -244.245 where: short stacking energy: -105.595 Base-Backbone interact. energy: -0.185 local terms energy: -124.450369 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -25.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -283.629705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.629705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.629705 (E_RNA) where: Base-Base interactions energy: -192.536 where: short stacking energy: -79.853 Base-Backbone interact. energy: -0.479 local terms energy: -90.614529 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -8.801 tors. eta vs tors. theta energy: -13.498 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: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -254.707580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.707580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.707580 (E_RNA) where: Base-Base interactions energy: -160.218 where: short stacking energy: -78.472 Base-Backbone interact. energy: -0.278 local terms energy: -94.211582 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -12.672 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: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -323.510588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.510588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.510588 (E_RNA) where: Base-Base interactions energy: -216.954 where: short stacking energy: -87.992 Base-Backbone interact. energy: -0.536 local terms energy: -106.020948 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -21.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -193.412580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.412580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.412580 (E_RNA) where: Base-Base interactions energy: -101.985 where: short stacking energy: -48.553 Base-Backbone interact. energy: 1.143 local terms energy: -92.570228 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -1.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -474.528464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.528464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.528464 (E_RNA) where: Base-Base interactions energy: -328.304 where: short stacking energy: -148.039 Base-Backbone interact. energy: -1.063 local terms energy: -145.161088 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -43.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -455.292659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.292659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.292659 (E_RNA) where: Base-Base interactions energy: -317.976 where: short stacking energy: -142.109 Base-Backbone interact. energy: -0.732 local terms energy: -136.584526 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -439.920721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.920721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.920721 (E_RNA) where: Base-Base interactions energy: -292.651 where: short stacking energy: -133.999 Base-Backbone interact. energy: -0.026 local terms energy: -147.243778 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -40.105 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: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -368.230867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.230867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.230867 (E_RNA) where: Base-Base interactions energy: -237.249 where: short stacking energy: -107.497 Base-Backbone interact. energy: -0.577 local terms energy: -130.405526 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -31.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -423.776669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.776669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.776669 (E_RNA) where: Base-Base interactions energy: -289.833 where: short stacking energy: -128.985 Base-Backbone interact. energy: -0.142 local terms energy: -133.801519 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -397.079189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.079189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.079189 (E_RNA) where: Base-Base interactions energy: -272.529 where: short stacking energy: -130.184 Base-Backbone interact. energy: -0.022 local terms energy: -124.527793 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -35.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -294.993113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.993113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.993113 (E_RNA) where: Base-Base interactions energy: -193.834 where: short stacking energy: -88.902 Base-Backbone interact. energy: -0.254 local terms energy: -100.905511 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -17.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -235.526919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.526919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.526919 (E_RNA) where: Base-Base interactions energy: -140.021 where: short stacking energy: -81.901 Base-Backbone interact. energy: 3.549 local terms energy: -99.054904 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -9.012 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: 9, replica: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -300.639771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.639771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.639771 (E_RNA) where: Base-Base interactions energy: -194.532 where: short stacking energy: -80.646 Base-Backbone interact. energy: -0.642 local terms energy: -105.465783 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -10.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -176.865196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.865196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.865196 (E_RNA) where: Base-Base interactions energy: -91.518 where: short stacking energy: -53.926 Base-Backbone interact. energy: -0.314 local terms energy: -85.033391 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -4.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -467.948743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.948743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.948743 (E_RNA) where: Base-Base interactions energy: -315.361 where: short stacking energy: -138.416 Base-Backbone interact. energy: -1.082 local terms energy: -151.506138 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -42.426 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: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -457.233271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.233271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.233271 (E_RNA) where: Base-Base interactions energy: -309.867 where: short stacking energy: -144.175 Base-Backbone interact. energy: 0.144 local terms energy: -147.510141 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -42.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -444.611586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.611586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.611586 (E_RNA) where: Base-Base interactions energy: -304.442 where: short stacking energy: -134.700 Base-Backbone interact. energy: -0.040 local terms energy: -140.129422 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -40.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -441.693874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.693874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.693874 (E_RNA) where: Base-Base interactions energy: -303.710 where: short stacking energy: -138.143 Base-Backbone interact. energy: -0.377 local terms energy: -137.606532 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -21.377 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: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -383.090728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.090728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.090728 (E_RNA) where: Base-Base interactions energy: -259.791 where: short stacking energy: -111.297 Base-Backbone interact. energy: -0.209 local terms energy: -123.090291 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -22.663 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: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -387.623351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.623351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.623351 (E_RNA) where: Base-Base interactions energy: -268.790 where: short stacking energy: -114.226 Base-Backbone interact. energy: -0.140 local terms energy: -118.693698 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -29.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -283.100475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.100475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.100475 (E_RNA) where: Base-Base interactions energy: -170.410 where: short stacking energy: -86.985 Base-Backbone interact. energy: -1.181 local terms energy: -111.510274 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -19.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -327.463337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.463337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.463337 (E_RNA) where: Base-Base interactions energy: -226.087 where: short stacking energy: -100.549 Base-Backbone interact. energy: -0.421 local terms energy: -100.955339 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -21.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -208.959233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.959233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.959233 (E_RNA) where: Base-Base interactions energy: -119.162 where: short stacking energy: -68.234 Base-Backbone interact. energy: -0.943 local terms energy: -88.854339 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -7.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -185.288086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.288086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.288086 (E_RNA) where: Base-Base interactions energy: -103.026 where: short stacking energy: -51.441 Base-Backbone interact. energy: -0.461 local terms energy: -81.801355 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -2.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -467.453765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.453765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.453765 (E_RNA) where: Base-Base interactions energy: -309.499 where: short stacking energy: -157.653 Base-Backbone interact. energy: -0.178 local terms energy: -157.776343 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -454.246463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.246463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.246463 (E_RNA) where: Base-Base interactions energy: -315.258 where: short stacking energy: -142.281 Base-Backbone interact. energy: -0.514 local terms energy: -138.474429 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -447.495923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.495923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.495923 (E_RNA) where: Base-Base interactions energy: -298.706 where: short stacking energy: -140.068 Base-Backbone interact. energy: -0.259 local terms energy: -148.530378 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -44.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -430.448283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.448283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.448283 (E_RNA) where: Base-Base interactions energy: -287.474 where: short stacking energy: -124.223 Base-Backbone interact. energy: -0.080 local terms energy: -142.894147 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -34.898 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: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -370.236743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.236743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.236743 (E_RNA) where: Base-Base interactions energy: -252.172 where: short stacking energy: -110.239 Base-Backbone interact. energy: -0.055 local terms energy: -118.010093 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -25.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -385.873775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.873775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.873775 (E_RNA) where: Base-Base interactions energy: -263.787 where: short stacking energy: -115.558 Base-Backbone interact. energy: -0.467 local terms energy: -121.619901 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -38.033 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: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -334.010485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.010485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.010485 (E_RNA) where: Base-Base interactions energy: -225.703 where: short stacking energy: -83.589 Base-Backbone interact. energy: 0.057 local terms energy: -108.363770 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -17.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -289.234899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.234899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.234899 (E_RNA) where: Base-Base interactions energy: -178.593 where: short stacking energy: -96.559 Base-Backbone interact. energy: -0.285 local terms energy: -110.356890 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -19.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -191.573525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.573525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.573525 (E_RNA) where: Base-Base interactions energy: -99.760 where: short stacking energy: -56.082 Base-Backbone interact. energy: -0.272 local terms energy: -91.541179 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -7.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -209.921286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.921286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.921286 (E_RNA) where: Base-Base interactions energy: -118.504 where: short stacking energy: -55.031 Base-Backbone interact. energy: -0.660 local terms energy: -90.756989 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -3.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -467.234113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.234113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.234113 (E_RNA) where: Base-Base interactions energy: -311.832 where: short stacking energy: -142.964 Base-Backbone interact. energy: -0.008 local terms energy: -155.394622 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -454.125087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.125087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.125087 (E_RNA) where: Base-Base interactions energy: -311.184 where: short stacking energy: -147.137 Base-Backbone interact. energy: -0.014 local terms energy: -142.927124 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -38.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -453.466969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.466969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.466969 (E_RNA) where: Base-Base interactions energy: -310.961 where: short stacking energy: -144.106 Base-Backbone interact. energy: -0.349 local terms energy: -142.156492 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -431.746976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.746976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.746976 (E_RNA) where: Base-Base interactions energy: -291.730 where: short stacking energy: -129.545 Base-Backbone interact. energy: -0.061 local terms energy: -139.955843 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -37.218 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: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -365.877762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.877762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.877762 (E_RNA) where: Base-Base interactions energy: -240.761 where: short stacking energy: -104.208 Base-Backbone interact. energy: -0.359 local terms energy: -124.758423 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -30.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -352.296234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.296234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.296234 (E_RNA) where: Base-Base interactions energy: -232.825 where: short stacking energy: -108.130 Base-Backbone interact. energy: 0.058 local terms energy: -119.528945 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -29.287 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: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -378.947537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.947537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.947537 (E_RNA) where: Base-Base interactions energy: -266.544 where: short stacking energy: -111.607 Base-Backbone interact. energy: -0.143 local terms energy: -112.260500 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -30.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -255.934352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.934352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.934352 (E_RNA) where: Base-Base interactions energy: -164.308 where: short stacking energy: -73.701 Base-Backbone interact. energy: -0.282 local terms energy: -91.344602 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -16.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -152.081029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.081029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.081029 (E_RNA) where: Base-Base interactions energy: -58.529 where: short stacking energy: -53.242 Base-Backbone interact. energy: 2.556 local terms energy: -96.107650 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -6.501 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: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -194.965218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.965218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.965218 (E_RNA) where: Base-Base interactions energy: -108.700 where: short stacking energy: -58.110 Base-Backbone interact. energy: -0.524 local terms energy: -85.740665 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -21.275 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: 432 Temperature: 0.900000 Total energy: -460.973792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.973792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.973792 (E_RNA) where: Base-Base interactions energy: -309.677 where: short stacking energy: -145.769 Base-Backbone interact. energy: -0.018 local terms energy: -151.278884 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -465.519944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.519944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.519944 (E_RNA) where: Base-Base interactions energy: -315.287 where: short stacking energy: -156.173 Base-Backbone interact. energy: -0.378 local terms energy: -149.855224 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -48.106 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: 432 Temperature: 1.000000 Total energy: -465.580565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.580565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.580565 (E_RNA) where: Base-Base interactions energy: -316.351 where: short stacking energy: -144.571 Base-Backbone interact. energy: -0.733 local terms energy: -148.496321 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -43.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -447.860987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.860987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.860987 (E_RNA) where: Base-Base interactions energy: -310.464 where: short stacking energy: -127.770 Base-Backbone interact. energy: -0.799 local terms energy: -136.597402 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -17.064 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: 5, replica: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -407.398340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.398340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.398340 (E_RNA) where: Base-Base interactions energy: -266.631 where: short stacking energy: -126.315 Base-Backbone interact. energy: -0.075 local terms energy: -140.692977 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -32.582 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: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -366.866602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.866602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.866602 (E_RNA) where: Base-Base interactions energy: -245.210 where: short stacking energy: -108.080 Base-Backbone interact. energy: 0.474 local terms energy: -122.130328 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -30.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -396.313360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.313360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.313360 (E_RNA) where: Base-Base interactions energy: -271.014 where: short stacking energy: -119.192 Base-Backbone interact. energy: -0.068 local terms energy: -125.231642 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -16.335 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: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -237.737662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.737662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.737662 (E_RNA) where: Base-Base interactions energy: -148.365 where: short stacking energy: -87.605 Base-Backbone interact. energy: 0.076 local terms energy: -89.449027 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -11.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -211.019891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.019891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.019891 (E_RNA) where: Base-Base interactions energy: -116.466 where: short stacking energy: -61.028 Base-Backbone interact. energy: -0.392 local terms energy: -94.161560 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -4.402 tors. eta vs tors. theta energy: -8.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -136.927779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.927779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.927779 (E_RNA) where: Base-Base interactions energy: -54.513 where: short stacking energy: -33.702 Base-Backbone interact. energy: -0.526 local terms energy: -81.888764 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: 5.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -463.561670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.561670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.561670 (E_RNA) where: Base-Base interactions energy: -310.722 where: short stacking energy: -151.216 Base-Backbone interact. energy: -0.005 local terms energy: -152.834930 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -45.252 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: 433 Temperature: 0.950000 Total energy: -468.492519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.492519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.492519 (E_RNA) where: Base-Base interactions energy: -322.630 where: short stacking energy: -150.125 Base-Backbone interact. energy: -0.876 local terms energy: -144.986392 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -15.365 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: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -449.792016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.792016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.792016 (E_RNA) where: Base-Base interactions energy: -307.151 where: short stacking energy: -144.444 Base-Backbone interact. energy: -0.324 local terms energy: -142.316392 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -43.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -455.609441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.609441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.609441 (E_RNA) where: Base-Base interactions energy: -311.727 where: short stacking energy: -133.529 Base-Backbone interact. energy: -0.144 local terms energy: -143.738545 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -40.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -411.465834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.465834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.465834 (E_RNA) where: Base-Base interactions energy: -271.021 where: short stacking energy: -118.156 Base-Backbone interact. energy: -0.007 local terms energy: -140.437595 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -33.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -375.433117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.433117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.433117 (E_RNA) where: Base-Base interactions energy: -252.024 where: short stacking energy: -104.937 Base-Backbone interact. energy: -0.612 local terms energy: -122.796657 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -28.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -343.359271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.359271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.359271 (E_RNA) where: Base-Base interactions energy: -241.410 where: short stacking energy: -97.283 Base-Backbone interact. energy: -1.096 local terms energy: -100.853119 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -15.461 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: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -251.412672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.412672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.412672 (E_RNA) where: Base-Base interactions energy: -156.772 where: short stacking energy: -78.570 Base-Backbone interact. energy: -0.378 local terms energy: -94.262535 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -8.460 tors. eta vs tors. theta energy: -8.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -215.018834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.018834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.018834 (E_RNA) where: Base-Base interactions energy: -116.266 where: short stacking energy: -57.945 Base-Backbone interact. energy: -1.515 local terms energy: -97.237591 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -15.587 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: 433 Temperature: 1.350000 Total energy: -130.829889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.829889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.829889 (E_RNA) where: Base-Base interactions energy: -46.921 where: short stacking energy: -42.519 Base-Backbone interact. energy: -1.180 local terms energy: -82.728772 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: 3.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -471.726854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.726854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.726854 (E_RNA) where: Base-Base interactions energy: -327.456 where: short stacking energy: -149.947 Base-Backbone interact. energy: -0.343 local terms energy: -143.927652 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -42.605 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: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -464.008380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.008380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.008380 (E_RNA) where: Base-Base interactions energy: -302.003 where: short stacking energy: -146.874 Base-Backbone interact. energy: -0.078 local terms energy: -161.927516 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -45.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -467.760025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.760025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.760025 (E_RNA) where: Base-Base interactions energy: -323.187 where: short stacking energy: -133.445 Base-Backbone interact. energy: -0.156 local terms energy: -144.416634 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -18.712 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: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -433.328708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.328708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.328708 (E_RNA) where: Base-Base interactions energy: -292.628 where: short stacking energy: -127.556 Base-Backbone interact. energy: 0.187 local terms energy: -140.888136 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -36.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -411.059518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.059518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.059518 (E_RNA) where: Base-Base interactions energy: -265.697 where: short stacking energy: -127.111 Base-Backbone interact. energy: -0.031 local terms energy: -145.331186 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -32.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -359.971642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.971642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.971642 (E_RNA) where: Base-Base interactions energy: -236.683 where: short stacking energy: -97.417 Base-Backbone interact. energy: -0.297 local terms energy: -122.992235 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -24.567 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: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -350.102754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.102754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.102754 (E_RNA) where: Base-Base interactions energy: -247.654 where: short stacking energy: -114.752 Base-Backbone interact. energy: -0.235 local terms energy: -102.214482 where: bonds (distance) C4'-P energy: -12.498 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -29.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -214.965589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.965589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.965589 (E_RNA) where: Base-Base interactions energy: -123.956 where: short stacking energy: -68.974 Base-Backbone interact. energy: -0.024 local terms energy: -90.985600 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -12.737 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -15.887 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: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -199.863637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.863637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.863637 (E_RNA) where: Base-Base interactions energy: -121.572 where: short stacking energy: -57.759 Base-Backbone interact. energy: 0.421 local terms energy: -78.712567 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -4.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -130.850024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.850024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.850024 (E_RNA) where: Base-Base interactions energy: -35.019 where: short stacking energy: -34.162 Base-Backbone interact. energy: -0.943 local terms energy: -94.887605 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -4.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -469.058108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.058108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.058108 (E_RNA) where: Base-Base interactions energy: -323.792 where: short stacking energy: -143.876 Base-Backbone interact. energy: 2.419 local terms energy: -147.685584 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -41.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -451.665277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.665277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.665277 (E_RNA) where: Base-Base interactions energy: -301.493 where: short stacking energy: -133.969 Base-Backbone interact. energy: -0.233 local terms energy: -149.939006 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -32.593 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -17.940 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: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -438.401751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.401751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.401751 (E_RNA) where: Base-Base interactions energy: -307.318 where: short stacking energy: -138.789 Base-Backbone interact. energy: -0.696 local terms energy: -130.387866 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -41.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -427.693204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.693204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.693204 (E_RNA) where: Base-Base interactions energy: -293.433 where: short stacking energy: -139.509 Base-Backbone interact. energy: -0.092 local terms energy: -134.168225 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -20.144 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: 5, replica: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -401.891591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.891591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.891591 (E_RNA) where: Base-Base interactions energy: -272.598 where: short stacking energy: -122.393 Base-Backbone interact. energy: -0.916 local terms energy: -128.378029 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -30.843 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: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -352.550244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.550244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.550244 (E_RNA) where: Base-Base interactions energy: -245.994 where: short stacking energy: -108.162 Base-Backbone interact. energy: -0.513 local terms energy: -106.043395 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -25.505 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: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -346.845401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.845401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.845401 (E_RNA) where: Base-Base interactions energy: -243.357 where: short stacking energy: -94.245 Base-Backbone interact. energy: -0.694 local terms energy: -102.795092 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -14.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -192.198158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.198158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.198158 (E_RNA) where: Base-Base interactions energy: -110.077 where: short stacking energy: -59.657 Base-Backbone interact. energy: 1.037 local terms energy: -83.158406 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -0.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -177.602572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.602572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.602572 (E_RNA) where: Base-Base interactions energy: -97.709 where: short stacking energy: -38.533 Base-Backbone interact. energy: -1.046 local terms energy: -78.847609 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: 5.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -144.484111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.484111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.484111 (E_RNA) where: Base-Base interactions energy: -47.255 where: short stacking energy: -47.215 Base-Backbone interact. energy: -0.689 local terms energy: -96.540667 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -0.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -474.131922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.131922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.131922 (E_RNA) where: Base-Base interactions energy: -320.386 where: short stacking energy: -144.976 Base-Backbone interact. energy: -0.692 local terms energy: -153.053798 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -42.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -465.537371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.537371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.537371 (E_RNA) where: Base-Base interactions energy: -327.315 where: short stacking energy: -137.469 Base-Backbone interact. energy: -0.151 local terms energy: -138.071322 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -38.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -443.997171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.997171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.997171 (E_RNA) where: Base-Base interactions energy: -298.698 where: short stacking energy: -141.330 Base-Backbone interact. energy: -0.188 local terms energy: -145.111311 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -426.311955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.311955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.311955 (E_RNA) where: Base-Base interactions energy: -292.376 where: short stacking energy: -130.387 Base-Backbone interact. energy: -0.015 local terms energy: -133.920472 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -41.072 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: 436 Temperature: 1.100000 Total energy: -381.301325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.301325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.301325 (E_RNA) where: Base-Base interactions energy: -266.581 where: short stacking energy: -114.277 Base-Backbone interact. energy: -0.825 local terms energy: -113.895078 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -29.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -366.973631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.973631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.973631 (E_RNA) where: Base-Base interactions energy: -238.022 where: short stacking energy: -96.016 Base-Backbone interact. energy: -0.159 local terms energy: -128.792356 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -23.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -366.161897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.161897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.161897 (E_RNA) where: Base-Base interactions energy: -249.240 where: short stacking energy: -97.804 Base-Backbone interact. energy: -0.232 local terms energy: -116.690731 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -26.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -232.802652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.802652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.802652 (E_RNA) where: Base-Base interactions energy: -132.447 where: short stacking energy: -54.757 Base-Backbone interact. energy: -0.884 local terms energy: -99.471692 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -9.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -144.731767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.731767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.731767 (E_RNA) where: Base-Base interactions energy: -51.038 where: short stacking energy: -43.763 Base-Backbone interact. energy: -0.223 local terms energy: -93.470199 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: 2.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -147.517031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.517031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.517031 (E_RNA) where: Base-Base interactions energy: -54.723 where: short stacking energy: -41.943 Base-Backbone interact. energy: 0.999 local terms energy: -93.793847 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -11.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -477.188304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.188304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.188304 (E_RNA) where: Base-Base interactions energy: -322.020 where: short stacking energy: -145.824 Base-Backbone interact. energy: -1.749 local terms energy: -153.419373 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -44.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -475.450683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.450683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.450683 (E_RNA) where: Base-Base interactions energy: -325.988 where: short stacking energy: -140.956 Base-Backbone interact. energy: -1.640 local terms energy: -147.822722 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -40.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -451.446046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.446046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.446046 (E_RNA) where: Base-Base interactions energy: -308.237 where: short stacking energy: -143.462 Base-Backbone interact. energy: -0.003 local terms energy: -143.205831 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -17.777 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: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -428.489330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.489330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.489330 (E_RNA) where: Base-Base interactions energy: -288.988 where: short stacking energy: -124.817 Base-Backbone interact. energy: -0.198 local terms energy: -139.302943 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -38.119 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: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -388.799475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.799475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.799475 (E_RNA) where: Base-Base interactions energy: -258.560 where: short stacking energy: -114.479 Base-Backbone interact. energy: -0.101 local terms energy: -130.138053 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -28.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -375.786496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.786496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.786496 (E_RNA) where: Base-Base interactions energy: -244.880 where: short stacking energy: -119.007 Base-Backbone interact. energy: -1.516 local terms energy: -129.390703 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -362.923324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.923324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.923324 (E_RNA) where: Base-Base interactions energy: -244.145 where: short stacking energy: -112.324 Base-Backbone interact. energy: 0.777 local terms energy: -119.555272 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -26.529 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: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -288.477980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.477980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.477980 (E_RNA) where: Base-Base interactions energy: -181.317 where: short stacking energy: -86.558 Base-Backbone interact. energy: -1.392 local terms energy: -105.768897 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -16.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -134.144440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.144440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.144440 (E_RNA) where: Base-Base interactions energy: -53.010 where: short stacking energy: -43.912 Base-Backbone interact. energy: 0.143 local terms energy: -81.277521 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -7.970 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: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -132.939773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.939773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.939773 (E_RNA) where: Base-Base interactions energy: -41.466 where: short stacking energy: -36.393 Base-Backbone interact. energy: -0.595 local terms energy: -90.879191 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: 0.929 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: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -481.041808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.041808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.041808 (E_RNA) where: Base-Base interactions energy: -330.279 where: short stacking energy: -143.807 Base-Backbone interact. energy: -0.786 local terms energy: -149.976868 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -24.574 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: 438 Temperature: 0.950000 Total energy: -461.920140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.920140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.920140 (E_RNA) where: Base-Base interactions energy: -310.834 where: short stacking energy: -141.764 Base-Backbone interact. energy: -0.493 local terms energy: -150.593180 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -18.922 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: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -450.837749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.837749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.837749 (E_RNA) where: Base-Base interactions energy: -302.231 where: short stacking energy: -137.030 Base-Backbone interact. energy: -0.015 local terms energy: -148.592607 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -42.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -425.655896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.655896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.655896 (E_RNA) where: Base-Base interactions energy: -281.066 where: short stacking energy: -130.475 Base-Backbone interact. energy: -0.022 local terms energy: -144.567721 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -36.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -402.865703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.865703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.865703 (E_RNA) where: Base-Base interactions energy: -278.765 where: short stacking energy: -113.539 Base-Backbone interact. energy: -0.704 local terms energy: -123.396289 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -35.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -383.708085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.708085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.708085 (E_RNA) where: Base-Base interactions energy: -258.262 where: short stacking energy: -108.942 Base-Backbone interact. energy: -2.205 local terms energy: -123.241403 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -26.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -364.663991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.663991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.663991 (E_RNA) where: Base-Base interactions energy: -250.148 where: short stacking energy: -112.949 Base-Backbone interact. energy: -0.066 local terms energy: -114.449717 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -31.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -307.792983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.792983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.792983 (E_RNA) where: Base-Base interactions energy: -188.201 where: short stacking energy: -96.803 Base-Backbone interact. energy: -0.603 local terms energy: -118.989157 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -29.878 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: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -137.701738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.701738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.701738 (E_RNA) where: Base-Base interactions energy: -62.175 where: short stacking energy: -46.246 Base-Backbone interact. energy: 0.447 local terms energy: -75.973029 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: 4.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -155.866975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.866975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.866975 (E_RNA) where: Base-Base interactions energy: -62.374 where: short stacking energy: -62.374 Base-Backbone interact. energy: -0.765 local terms energy: -92.728557 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -4.747 tors. eta vs tors. theta energy: -7.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -474.343287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.343287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.343287 (E_RNA) where: Base-Base interactions energy: -321.041 where: short stacking energy: -129.083 Base-Backbone interact. energy: -0.397 local terms energy: -152.905065 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -38.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -447.436324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.436324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.436324 (E_RNA) where: Base-Base interactions energy: -307.294 where: short stacking energy: -140.741 Base-Backbone interact. energy: -1.540 local terms energy: -138.601916 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -44.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -443.983138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.983138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.983138 (E_RNA) where: Base-Base interactions energy: -303.176 where: short stacking energy: -137.259 Base-Backbone interact. energy: -0.072 local terms energy: -140.735000 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -408.619076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.619076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.619076 (E_RNA) where: Base-Base interactions energy: -268.573 where: short stacking energy: -111.357 Base-Backbone interact. energy: -0.482 local terms energy: -139.563312 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -31.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -396.391165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.391165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.391165 (E_RNA) where: Base-Base interactions energy: -269.609 where: short stacking energy: -116.167 Base-Backbone interact. energy: -0.244 local terms energy: -126.538520 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -16.391 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: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -381.686420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.686420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.686420 (E_RNA) where: Base-Base interactions energy: -266.383 where: short stacking energy: -115.374 Base-Backbone interact. energy: -0.775 local terms energy: -114.528846 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -30.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -363.624215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.624215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.624215 (E_RNA) where: Base-Base interactions energy: -239.170 where: short stacking energy: -108.640 Base-Backbone interact. energy: -0.165 local terms energy: -124.289224 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -25.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -306.003766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.003766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.003766 (E_RNA) where: Base-Base interactions energy: -195.741 where: short stacking energy: -94.369 Base-Backbone interact. energy: -0.198 local terms energy: -110.064805 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -23.687 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: 439 Temperature: 1.300000 Total energy: -142.528227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.528227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.528227 (E_RNA) where: Base-Base interactions energy: -59.152 where: short stacking energy: -39.207 Base-Backbone interact. energy: -0.351 local terms energy: -83.024815 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -13.474 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -8.258 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: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -131.928298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.928298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.928298 (E_RNA) where: Base-Base interactions energy: -58.988 where: short stacking energy: -58.209 Base-Backbone interact. energy: -0.565 local terms energy: -72.375346 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -12.144 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -6.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -454.221399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.221399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.221399 (E_RNA) where: Base-Base interactions energy: -301.042 where: short stacking energy: -139.318 Base-Backbone interact. energy: -1.218 local terms energy: -151.961455 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -42.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -460.841245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.841245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.841245 (E_RNA) where: Base-Base interactions energy: -319.290 where: short stacking energy: -143.477 Base-Backbone interact. energy: 1.449 local terms energy: -143.000160 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -38.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -434.752381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.752381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.752381 (E_RNA) where: Base-Base interactions energy: -288.854 where: short stacking energy: -129.716 Base-Backbone interact. energy: -0.011 local terms energy: -145.887705 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -36.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -443.994196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.994196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.994196 (E_RNA) where: Base-Base interactions energy: -304.363 where: short stacking energy: -142.822 Base-Backbone interact. energy: -0.539 local terms energy: -139.092007 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -43.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -408.701203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.701203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.701203 (E_RNA) where: Base-Base interactions energy: -275.952 where: short stacking energy: -121.331 Base-Backbone interact. energy: -0.457 local terms energy: -132.292079 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -38.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -384.146687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.146687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.146687 (E_RNA) where: Base-Base interactions energy: -277.656 where: short stacking energy: -119.355 Base-Backbone interact. energy: 0.282 local terms energy: -106.772982 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -1.884 tors. eta vs tors. theta energy: -29.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -382.305316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.305316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.305316 (E_RNA) where: Base-Base interactions energy: -261.249 where: short stacking energy: -120.435 Base-Backbone interact. energy: -0.407 local terms energy: -120.649387 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -34.114 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: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -274.288278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.288278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.288278 (E_RNA) where: Base-Base interactions energy: -178.368 where: short stacking energy: -79.829 Base-Backbone interact. energy: -0.294 local terms energy: -95.625792 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -11.286 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: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -149.083348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.083348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.083348 (E_RNA) where: Base-Base interactions energy: -67.328 where: short stacking energy: -40.815 Base-Backbone interact. energy: 0.991 local terms energy: -82.745538 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: 4.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -143.977899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.977899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.977899 (E_RNA) where: Base-Base interactions energy: -52.866 where: short stacking energy: -39.351 Base-Backbone interact. energy: -0.741 local terms energy: -90.371424 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -4.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -453.248717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.248717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.248717 (E_RNA) where: Base-Base interactions energy: -302.448 where: short stacking energy: -135.481 Base-Backbone interact. energy: -0.460 local terms energy: -150.341548 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -43.956 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: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -468.005279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.005279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.005279 (E_RNA) where: Base-Base interactions energy: -327.731 where: short stacking energy: -136.739 Base-Backbone interact. energy: -0.269 local terms energy: -140.005289 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -39.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -410.218921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.218921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.218921 (E_RNA) where: Base-Base interactions energy: -267.214 where: short stacking energy: -116.970 Base-Backbone interact. energy: -0.125 local terms energy: -142.879897 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -35.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -431.822177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.822177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.822177 (E_RNA) where: Base-Base interactions energy: -273.863 where: short stacking energy: -124.700 Base-Backbone interact. energy: -0.599 local terms energy: -157.360104 where: bonds (distance) C4'-P energy: -32.327 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -43.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -425.479453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.479453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.479453 (E_RNA) where: Base-Base interactions energy: -290.877 where: short stacking energy: -133.190 Base-Backbone interact. energy: -0.440 local terms energy: -134.162239 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -44.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -389.003773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.003773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.003773 (E_RNA) where: Base-Base interactions energy: -266.373 where: short stacking energy: -112.684 Base-Backbone interact. energy: 0.122 local terms energy: -122.752145 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -36.058 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: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -353.776813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.776813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.776813 (E_RNA) where: Base-Base interactions energy: -236.077 where: short stacking energy: -102.309 Base-Backbone interact. energy: -0.173 local terms energy: -117.526526 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -16.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -288.556626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.556626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.556626 (E_RNA) where: Base-Base interactions energy: -163.213 where: short stacking energy: -89.683 Base-Backbone interact. energy: -0.363 local terms energy: -124.981049 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -23.334 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: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -162.057877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.057877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.057877 (E_RNA) where: Base-Base interactions energy: -74.252 where: short stacking energy: -44.372 Base-Backbone interact. energy: 3.282 local terms energy: -91.087765 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -5.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -141.030280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.030280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.030280 (E_RNA) where: Base-Base interactions energy: -52.156 where: short stacking energy: -48.270 Base-Backbone interact. energy: 1.086 local terms energy: -89.961055 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: 3.083 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: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -468.213861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.213861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.213861 (E_RNA) where: Base-Base interactions energy: -325.744 where: short stacking energy: -140.665 Base-Backbone interact. energy: -0.586 local terms energy: -141.884400 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -455.719605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.719605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.719605 (E_RNA) where: Base-Base interactions energy: -298.736 where: short stacking energy: -141.065 Base-Backbone interact. energy: -0.158 local terms energy: -156.825045 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -48.541 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: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -437.335651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.335651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.335651 (E_RNA) where: Base-Base interactions energy: -286.296 where: short stacking energy: -132.970 Base-Backbone interact. energy: -0.006 local terms energy: -151.033410 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -42.414 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: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -418.682159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.682159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.682159 (E_RNA) where: Base-Base interactions energy: -274.303 where: short stacking energy: -117.399 Base-Backbone interact. energy: -1.024 local terms energy: -143.355760 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -19.425 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: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -430.980117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.980117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.980117 (E_RNA) where: Base-Base interactions energy: -299.676 where: short stacking energy: -129.562 Base-Backbone interact. energy: -0.083 local terms energy: -131.221573 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -32.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -390.186845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.186845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.186845 (E_RNA) where: Base-Base interactions energy: -254.752 where: short stacking energy: -108.575 Base-Backbone interact. energy: -0.017 local terms energy: -135.417825 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -345.931874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.931874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.931874 (E_RNA) where: Base-Base interactions energy: -244.416 where: short stacking energy: -95.204 Base-Backbone interact. energy: 0.873 local terms energy: -102.389248 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -16.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -294.819154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.819154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.819154 (E_RNA) where: Base-Base interactions energy: -180.395 where: short stacking energy: -92.371 Base-Backbone interact. energy: -0.062 local terms energy: -114.362092 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -26.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -166.623722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.623722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.623722 (E_RNA) where: Base-Base interactions energy: -82.184 where: short stacking energy: -58.064 Base-Backbone interact. energy: -0.167 local terms energy: -84.272579 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -13.740 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: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -122.242456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.242456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.242456 (E_RNA) where: Base-Base interactions energy: -35.519 where: short stacking energy: -30.736 Base-Backbone interact. energy: -0.180 local terms energy: -86.543669 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -22.290 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: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -464.125386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.125386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.125386 (E_RNA) where: Base-Base interactions energy: -314.087 where: short stacking energy: -134.606 Base-Backbone interact. energy: -0.809 local terms energy: -149.230309 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -39.554 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: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -460.716883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.716883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.716883 (E_RNA) where: Base-Base interactions energy: -311.687 where: short stacking energy: -141.336 Base-Backbone interact. energy: -0.080 local terms energy: -148.949918 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -41.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -438.706459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.706459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.706459 (E_RNA) where: Base-Base interactions energy: -303.440 where: short stacking energy: -137.533 Base-Backbone interact. energy: -0.090 local terms energy: -135.176647 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -17.291 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: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -427.810484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.810484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.810484 (E_RNA) where: Base-Base interactions energy: -295.544 where: short stacking energy: -134.487 Base-Backbone interact. energy: -0.231 local terms energy: -132.035435 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -22.515 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: 5, replica: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -395.608543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.608543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.608543 (E_RNA) where: Base-Base interactions energy: -267.548 where: short stacking energy: -112.720 Base-Backbone interact. energy: -0.416 local terms energy: -127.644375 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -34.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -395.632848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.632848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.632848 (E_RNA) where: Base-Base interactions energy: -264.986 where: short stacking energy: -124.616 Base-Backbone interact. energy: -0.179 local terms energy: -130.467906 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -29.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -346.151839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.151839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.151839 (E_RNA) where: Base-Base interactions energy: -237.873 where: short stacking energy: -100.364 Base-Backbone interact. energy: -0.788 local terms energy: -107.490466 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -13.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -283.863320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.863320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.863320 (E_RNA) where: Base-Base interactions energy: -176.651 where: short stacking energy: -82.753 Base-Backbone interact. energy: -0.261 local terms energy: -106.951916 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -15.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -141.107786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.107786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.107786 (E_RNA) where: Base-Base interactions energy: -52.673 where: short stacking energy: -49.276 Base-Backbone interact. energy: -0.785 local terms energy: -87.648893 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -1.366 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: 443 Temperature: 1.350000 Total energy: -139.596395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.596395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.596395 (E_RNA) where: Base-Base interactions energy: -47.193 where: short stacking energy: -45.008 Base-Backbone interact. energy: -0.413 local terms energy: -91.990718 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -18.292 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: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -463.068878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.068878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.068878 (E_RNA) where: Base-Base interactions energy: -311.841 where: short stacking energy: -150.700 Base-Backbone interact. energy: 0.162 local terms energy: -151.389287 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -45.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -466.190292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.190292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.190292 (E_RNA) where: Base-Base interactions energy: -322.128 where: short stacking energy: -145.414 Base-Backbone interact. energy: 0.425 local terms energy: -144.486423 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -23.419 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: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -447.706538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.706538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.706538 (E_RNA) where: Base-Base interactions energy: -307.195 where: short stacking energy: -143.238 Base-Backbone interact. energy: -0.007 local terms energy: -140.505091 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -19.310 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: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -440.302063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.302063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.302063 (E_RNA) where: Base-Base interactions energy: -298.114 where: short stacking energy: -130.631 Base-Backbone interact. energy: -0.730 local terms energy: -141.458531 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -37.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -407.298797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.298797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.298797 (E_RNA) where: Base-Base interactions energy: -274.659 where: short stacking energy: -134.097 Base-Backbone interact. energy: -0.311 local terms energy: -132.329180 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -394.771530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.771530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.771530 (E_RNA) where: Base-Base interactions energy: -271.526 where: short stacking energy: -106.926 Base-Backbone interact. energy: -0.525 local terms energy: -122.720282 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -28.255 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: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -335.108131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.108131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.108131 (E_RNA) where: Base-Base interactions energy: -231.876 where: short stacking energy: -98.408 Base-Backbone interact. energy: 1.817 local terms energy: -105.048779 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -18.804 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: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -318.362979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.362979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.362979 (E_RNA) where: Base-Base interactions energy: -212.390 where: short stacking energy: -110.640 Base-Backbone interact. energy: -0.465 local terms energy: -105.508172 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -26.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -139.659659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.659659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.659659 (E_RNA) where: Base-Base interactions energy: -60.050 where: short stacking energy: -50.570 Base-Backbone interact. energy: -0.383 local terms energy: -79.226889 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -6.957 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: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -134.188767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.188767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.188767 (E_RNA) where: Base-Base interactions energy: -47.672 where: short stacking energy: -36.808 Base-Backbone interact. energy: -0.266 local terms energy: -86.251455 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -0.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -468.661962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.661962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.661962 (E_RNA) where: Base-Base interactions energy: -312.261 where: short stacking energy: -147.426 Base-Backbone interact. energy: -0.068 local terms energy: -156.332351 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -46.406 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: 4 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -481.019340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.019340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.019340 (E_RNA) where: Base-Base interactions energy: -333.123 where: short stacking energy: -143.607 Base-Backbone interact. energy: -0.802 local terms energy: -147.094087 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -25.829 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: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -445.567951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.567951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.567951 (E_RNA) where: Base-Base interactions energy: -291.846 where: short stacking energy: -135.414 Base-Backbone interact. energy: -0.311 local terms energy: -153.410984 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -43.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -447.684220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.684220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.684220 (E_RNA) where: Base-Base interactions energy: -304.222 where: short stacking energy: -146.788 Base-Backbone interact. energy: -0.855 local terms energy: -142.608165 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -388.578096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.578096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.578096 (E_RNA) where: Base-Base interactions energy: -270.710 where: short stacking energy: -117.784 Base-Backbone interact. energy: 0.508 local terms energy: -118.375835 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -32.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -371.575938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.575938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.575938 (E_RNA) where: Base-Base interactions energy: -262.096 where: short stacking energy: -116.526 Base-Backbone interact. energy: 0.001 local terms energy: -109.481373 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -12.132 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: 7, replica: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -354.004916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.004916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.004916 (E_RNA) where: Base-Base interactions energy: -247.580 where: short stacking energy: -94.875 Base-Backbone interact. energy: -1.222 local terms energy: -105.202333 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -15.201 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: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -299.632159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.632159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.632159 (E_RNA) where: Base-Base interactions energy: -193.602 where: short stacking energy: -90.384 Base-Backbone interact. energy: -0.831 local terms energy: -105.199124 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -16.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -205.938010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.938010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.938010 (E_RNA) where: Base-Base interactions energy: -112.267 where: short stacking energy: -65.198 Base-Backbone interact. energy: -0.103 local terms energy: -93.568077 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -11.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -138.553206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.553206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.553206 (E_RNA) where: Base-Base interactions energy: -51.837 where: short stacking energy: -33.015 Base-Backbone interact. energy: 1.780 local terms energy: -88.495924 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -12.046 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: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -470.504039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.504039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.504039 (E_RNA) where: Base-Base interactions energy: -322.234 where: short stacking energy: -133.898 Base-Backbone interact. energy: -1.004 local terms energy: -147.266900 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -463.028816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.028816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.028816 (E_RNA) where: Base-Base interactions energy: -312.555 where: short stacking energy: -150.793 Base-Backbone interact. energy: 0.392 local terms energy: -150.865740 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -47.741 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: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -446.479348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.479348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.479348 (E_RNA) where: Base-Base interactions energy: -306.376 where: short stacking energy: -141.560 Base-Backbone interact. energy: -0.799 local terms energy: -139.304635 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -41.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -426.883727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.883727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.883727 (E_RNA) where: Base-Base interactions energy: -293.841 where: short stacking energy: -138.040 Base-Backbone interact. energy: -0.287 local terms energy: -132.756157 where: bonds (distance) C4'-P energy: -12.451 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -39.714 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: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -394.881973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.881973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.881973 (E_RNA) where: Base-Base interactions energy: -262.368 where: short stacking energy: -109.062 Base-Backbone interact. energy: 1.275 local terms energy: -133.788656 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -29.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -394.151624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.151624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.151624 (E_RNA) where: Base-Base interactions energy: -271.355 where: short stacking energy: -124.113 Base-Backbone interact. energy: -0.415 local terms energy: -122.382298 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -33.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -346.753882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.753882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.753882 (E_RNA) where: Base-Base interactions energy: -246.624 where: short stacking energy: -115.331 Base-Backbone interact. energy: 1.110 local terms energy: -101.240477 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -19.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -340.150901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.150901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.150901 (E_RNA) where: Base-Base interactions energy: -228.452 where: short stacking energy: -101.752 Base-Backbone interact. energy: 0.274 local terms energy: -111.972616 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -27.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -180.745469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.745469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.745469 (E_RNA) where: Base-Base interactions energy: -92.128 where: short stacking energy: -51.524 Base-Backbone interact. energy: -0.108 local terms energy: -88.509259 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -7.870 tors. eta vs tors. theta energy: -6.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -136.641120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.641120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.641120 (E_RNA) where: Base-Base interactions energy: -59.379 where: short stacking energy: -46.074 Base-Backbone interact. energy: -0.547 local terms energy: -76.715732 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: 1.863 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: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -466.712469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.712469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.712469 (E_RNA) where: Base-Base interactions energy: -312.709 where: short stacking energy: -136.682 Base-Backbone interact. energy: 0.210 local terms energy: -154.213142 where: bonds (distance) C4'-P energy: -31.748 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -453.512972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.512972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.512972 (E_RNA) where: Base-Base interactions energy: -304.318 where: short stacking energy: -139.398 Base-Backbone interact. energy: -0.124 local terms energy: -149.070204 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -445.114369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.114369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.114369 (E_RNA) where: Base-Base interactions energy: -301.350 where: short stacking energy: -144.712 Base-Backbone interact. energy: -0.010 local terms energy: -143.754510 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -43.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -428.439858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.439858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.439858 (E_RNA) where: Base-Base interactions energy: -294.830 where: short stacking energy: -139.130 Base-Backbone interact. energy: -0.073 local terms energy: -133.537001 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -40.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -385.230868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.230868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.230868 (E_RNA) where: Base-Base interactions energy: -262.653 where: short stacking energy: -122.337 Base-Backbone interact. energy: -0.545 local terms energy: -122.032744 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -34.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -378.391806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.391806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.391806 (E_RNA) where: Base-Base interactions energy: -253.577 where: short stacking energy: -109.166 Base-Backbone interact. energy: -0.153 local terms energy: -124.661540 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -28.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -367.824154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.824154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.824154 (E_RNA) where: Base-Base interactions energy: -250.811 where: short stacking energy: -113.024 Base-Backbone interact. energy: 0.280 local terms energy: -117.293783 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -28.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -339.004630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.004630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.004630 (E_RNA) where: Base-Base interactions energy: -232.682 where: short stacking energy: -105.720 Base-Backbone interact. energy: 0.127 local terms energy: -106.448777 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -24.837 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: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -141.336654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.336654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.336654 (E_RNA) where: Base-Base interactions energy: -50.618 where: short stacking energy: -36.724 Base-Backbone interact. energy: -0.050 local terms energy: -90.668785 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -5.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -143.585588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.585588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.585588 (E_RNA) where: Base-Base interactions energy: -52.611 where: short stacking energy: -50.623 Base-Backbone interact. energy: 0.626 local terms energy: -91.601487 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -8.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -469.935327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.935327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.935327 (E_RNA) where: Base-Base interactions energy: -315.231 where: short stacking energy: -148.350 Base-Backbone interact. energy: -0.014 local terms energy: -154.690836 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -42.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -451.735447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.735447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.735447 (E_RNA) where: Base-Base interactions energy: -294.675 where: short stacking energy: -138.571 Base-Backbone interact. energy: -1.025 local terms energy: -156.034960 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -40.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -434.593699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.593699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.593699 (E_RNA) where: Base-Base interactions energy: -298.551 where: short stacking energy: -134.328 Base-Backbone interact. energy: -0.031 local terms energy: -136.011116 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -42.464 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: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -423.032225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.032225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.032225 (E_RNA) where: Base-Base interactions energy: -291.678 where: short stacking energy: -134.960 Base-Backbone interact. energy: 1.654 local terms energy: -133.008404 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -40.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -372.664355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.664355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.664355 (E_RNA) where: Base-Base interactions energy: -240.854 where: short stacking energy: -104.134 Base-Backbone interact. energy: -0.222 local terms energy: -131.588146 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -21.822 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: 6, replica: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -384.475715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.475715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.475715 (E_RNA) where: Base-Base interactions energy: -261.327 where: short stacking energy: -105.735 Base-Backbone interact. energy: -0.190 local terms energy: -122.959448 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -24.803 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: 448 Temperature: 1.200000 Total energy: -360.934535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.934535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.934535 (E_RNA) where: Base-Base interactions energy: -235.836 where: short stacking energy: -109.868 Base-Backbone interact. energy: -0.473 local terms energy: -124.625053 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -31.741 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: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -356.363463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.363463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.363463 (E_RNA) where: Base-Base interactions energy: -244.711 where: short stacking energy: -102.940 Base-Backbone interact. energy: -0.445 local terms energy: -111.207708 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -29.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -129.731531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.731531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.731531 (E_RNA) where: Base-Base interactions energy: -41.489 where: short stacking energy: -41.223 Base-Backbone interact. energy: 0.583 local terms energy: -88.825513 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -7.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -151.970604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.970604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.970604 (E_RNA) where: Base-Base interactions energy: -58.200 where: short stacking energy: -51.143 Base-Backbone interact. energy: -0.259 local terms energy: -93.511397 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -7.224 tors. eta vs tors. theta energy: -8.548 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: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -463.314082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.314082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.314082 (E_RNA) where: Base-Base interactions energy: -316.054 where: short stacking energy: -142.569 Base-Backbone interact. energy: -0.117 local terms energy: -147.143498 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -22.033 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: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -468.946068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.946068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.946068 (E_RNA) where: Base-Base interactions energy: -321.084 where: short stacking energy: -138.873 Base-Backbone interact. energy: 0.103 local terms energy: -147.964806 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -23.541 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: 3, replica: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -444.278610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.278610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.278610 (E_RNA) where: Base-Base interactions energy: -296.401 where: short stacking energy: -136.192 Base-Backbone interact. energy: -0.423 local terms energy: -147.454558 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -445.046824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.046824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.046824 (E_RNA) where: Base-Base interactions energy: -297.615 where: short stacking energy: -146.684 Base-Backbone interact. energy: -0.007 local terms energy: -147.424622 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -41.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -389.151110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.151110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.151110 (E_RNA) where: Base-Base interactions energy: -266.973 where: short stacking energy: -124.689 Base-Backbone interact. energy: -0.175 local terms energy: -122.003128 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -32.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -377.240992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.240992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.240992 (E_RNA) where: Base-Base interactions energy: -262.165 where: short stacking energy: -110.436 Base-Backbone interact. energy: -0.286 local terms energy: -114.790812 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -28.420 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: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -386.740780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.740780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.740780 (E_RNA) where: Base-Base interactions energy: -269.366 where: short stacking energy: -107.669 Base-Backbone interact. energy: -1.168 local terms energy: -116.207256 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -28.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -327.208144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.208144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.208144 (E_RNA) where: Base-Base interactions energy: -229.812 where: short stacking energy: -89.823 Base-Backbone interact. energy: -0.666 local terms energy: -96.729696 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -18.615 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: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -152.852672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.852672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.852672 (E_RNA) where: Base-Base interactions energy: -54.710 where: short stacking energy: -52.032 Base-Backbone interact. energy: -0.138 local terms energy: -98.004669 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -10.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -145.618671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.618671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.618671 (E_RNA) where: Base-Base interactions energy: -65.652 where: short stacking energy: -38.573 Base-Backbone interact. energy: -0.164 local terms energy: -79.803454 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -1.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -470.919015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.919015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.919015 (E_RNA) where: Base-Base interactions energy: -314.815 where: short stacking energy: -133.709 Base-Backbone interact. energy: -1.282 local terms energy: -154.822133 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -21.541 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: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -460.088710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.088710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.088710 (E_RNA) where: Base-Base interactions energy: -301.010 where: short stacking energy: -149.372 Base-Backbone interact. energy: 0.643 local terms energy: -159.721289 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -446.560980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.560980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.560980 (E_RNA) where: Base-Base interactions energy: -306.913 where: short stacking energy: -148.838 Base-Backbone interact. energy: -0.033 local terms energy: -139.614717 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -425.816542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.816542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.816542 (E_RNA) where: Base-Base interactions energy: -297.043 where: short stacking energy: -135.265 Base-Backbone interact. energy: -0.050 local terms energy: -128.724165 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -42.672 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: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -400.908041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.908041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.908041 (E_RNA) where: Base-Base interactions energy: -272.910 where: short stacking energy: -123.931 Base-Backbone interact. energy: -0.674 local terms energy: -127.324898 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -19.982 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: 6, replica: 7 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -379.398507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.398507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.398507 (E_RNA) where: Base-Base interactions energy: -234.839 where: short stacking energy: -98.718 Base-Backbone interact. energy: -0.782 local terms energy: -143.777082 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -394.166676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.166676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.166676 (E_RNA) where: Base-Base interactions energy: -267.369 where: short stacking energy: -117.858 Base-Backbone interact. energy: -1.060 local terms energy: -125.737636 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -38.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -328.117957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.117957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.117957 (E_RNA) where: Base-Base interactions energy: -227.693 where: short stacking energy: -90.686 Base-Backbone interact. energy: -1.419 local terms energy: -99.005278 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -15.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -128.290364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.290364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.290364 (E_RNA) where: Base-Base interactions energy: -45.876 where: short stacking energy: -23.046 Base-Backbone interact. energy: -0.816 local terms energy: -81.598450 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: 4.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -159.833374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.833374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.833374 (E_RNA) where: Base-Base interactions energy: -81.589 where: short stacking energy: -54.513 Base-Backbone interact. energy: -0.669 local terms energy: -77.575526 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -1.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -472.519969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.519969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.519969 (E_RNA) where: Base-Base interactions energy: -320.790 where: short stacking energy: -147.857 Base-Backbone interact. energy: -0.623 local terms energy: -151.106851 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -41.057 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: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -451.817371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.817371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.817371 (E_RNA) where: Base-Base interactions energy: -308.353 where: short stacking energy: -139.238 Base-Backbone interact. energy: -0.027 local terms energy: -143.437027 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -43.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -425.656566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.656566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.656566 (E_RNA) where: Base-Base interactions energy: -287.044 where: short stacking energy: -123.718 Base-Backbone interact. energy: -0.769 local terms energy: -137.843474 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -38.347 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: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -425.864321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.864321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.864321 (E_RNA) where: Base-Base interactions energy: -295.177 where: short stacking energy: -134.768 Base-Backbone interact. energy: -0.616 local terms energy: -130.071730 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -42.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -389.729834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.729834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.729834 (E_RNA) where: Base-Base interactions energy: -254.250 where: short stacking energy: -119.410 Base-Backbone interact. energy: -0.520 local terms energy: -134.959013 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -32.603 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: 451 Temperature: 1.150000 Total energy: -380.984335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.984335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.984335 (E_RNA) where: Base-Base interactions energy: -257.574 where: short stacking energy: -99.502 Base-Backbone interact. energy: -0.128 local terms energy: -123.281826 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -22.594 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: 7 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -360.470116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.470116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.470116 (E_RNA) where: Base-Base interactions energy: -256.044 where: short stacking energy: -107.703 Base-Backbone interact. energy: 0.337 local terms energy: -104.762380 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -27.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -292.938927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.938927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.938927 (E_RNA) where: Base-Base interactions energy: -199.329 where: short stacking energy: -88.955 Base-Backbone interact. energy: -0.438 local terms energy: -93.171955 where: bonds (distance) C4'-P energy: -13.338 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -15.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -127.815469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.815469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.815469 (E_RNA) where: Base-Base interactions energy: -43.650 where: short stacking energy: -37.883 Base-Backbone interact. energy: -0.487 local terms energy: -83.678630 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -16.266 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -1.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -125.458331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.458331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.458331 (E_RNA) where: Base-Base interactions energy: -43.237 where: short stacking energy: -35.017 Base-Backbone interact. energy: -0.999 local terms energy: -81.222957 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: 2.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -470.566237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.566237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.566237 (E_RNA) where: Base-Base interactions energy: -325.121 where: short stacking energy: -140.312 Base-Backbone interact. energy: -0.104 local terms energy: -145.341831 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -448.480138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.480138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.480138 (E_RNA) where: Base-Base interactions energy: -304.692 where: short stacking energy: -146.203 Base-Backbone interact. energy: -0.021 local terms energy: -143.766995 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -22.999 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: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -442.919025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.919025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.919025 (E_RNA) where: Base-Base interactions energy: -300.807 where: short stacking energy: -145.561 Base-Backbone interact. energy: -0.006 local terms energy: -142.106409 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -25.704 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: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -429.849993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.849993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.849993 (E_RNA) where: Base-Base interactions energy: -287.917 where: short stacking energy: -138.427 Base-Backbone interact. energy: -0.057 local terms energy: -141.875990 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -45.785 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: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -401.838223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.838223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.838223 (E_RNA) where: Base-Base interactions energy: -280.263 where: short stacking energy: -114.975 Base-Backbone interact. energy: -0.319 local terms energy: -121.256641 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -25.299 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: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -392.158300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.158300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.158300 (E_RNA) where: Base-Base interactions energy: -276.140 where: short stacking energy: -113.416 Base-Backbone interact. energy: 1.882 local terms energy: -117.899769 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -32.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -394.753410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.753410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.753410 (E_RNA) where: Base-Base interactions energy: -256.486 where: short stacking energy: -117.305 Base-Backbone interact. energy: -0.232 local terms energy: -138.035085 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -30.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -322.940510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.940510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.940510 (E_RNA) where: Base-Base interactions energy: -217.591 where: short stacking energy: -88.590 Base-Backbone interact. energy: 1.135 local terms energy: -106.484835 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -20.401 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: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -140.420707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.420707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.420707 (E_RNA) where: Base-Base interactions energy: -55.363 where: short stacking energy: -55.363 Base-Backbone interact. energy: -1.015 local terms energy: -84.042002 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -4.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -156.341172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.341172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.341172 (E_RNA) where: Base-Base interactions energy: -64.338 where: short stacking energy: -64.338 Base-Backbone interact. energy: -0.623 local terms energy: -91.380307 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -16.161 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: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -478.900818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.900818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.900818 (E_RNA) where: Base-Base interactions energy: -331.311 where: short stacking energy: -150.612 Base-Backbone interact. energy: -0.109 local terms energy: -147.481685 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -36.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -451.921130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.921130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.921130 (E_RNA) where: Base-Base interactions energy: -303.099 where: short stacking energy: -136.049 Base-Backbone interact. energy: -0.402 local terms energy: -148.420068 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -44.820 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: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -437.032489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.032489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.032489 (E_RNA) where: Base-Base interactions energy: -297.119 where: short stacking energy: -133.434 Base-Backbone interact. energy: -0.203 local terms energy: -139.710762 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -427.305022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.305022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.305022 (E_RNA) where: Base-Base interactions energy: -284.301 where: short stacking energy: -123.804 Base-Backbone interact. energy: -0.233 local terms energy: -142.771056 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -389.496299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.496299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.496299 (E_RNA) where: Base-Base interactions energy: -263.020 where: short stacking energy: -124.269 Base-Backbone interact. energy: -0.573 local terms energy: -125.902917 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -29.688 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: 7 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -380.305569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.305569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.305569 (E_RNA) where: Base-Base interactions energy: -253.724 where: short stacking energy: -120.480 Base-Backbone interact. energy: -0.147 local terms energy: -126.435446 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -31.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -367.220224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.220224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.220224 (E_RNA) where: Base-Base interactions energy: -249.197 where: short stacking energy: -108.120 Base-Backbone interact. energy: 0.754 local terms energy: -118.777623 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -33.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -329.700647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.700647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.700647 (E_RNA) where: Base-Base interactions energy: -216.706 where: short stacking energy: -95.788 Base-Backbone interact. energy: -1.233 local terms energy: -111.762241 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -25.736 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: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -123.065567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.065567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.065567 (E_RNA) where: Base-Base interactions energy: -42.495 where: short stacking energy: -37.310 Base-Backbone interact. energy: -1.014 local terms energy: -79.557334 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: 5.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -140.784210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.784210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.784210 (E_RNA) where: Base-Base interactions energy: -45.601 where: short stacking energy: -41.458 Base-Backbone interact. energy: -0.408 local terms energy: -94.775840 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -7.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -471.108571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.108571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.108571 (E_RNA) where: Base-Base interactions energy: -323.447 where: short stacking energy: -146.392 Base-Backbone interact. energy: -0.615 local terms energy: -147.046103 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -448.618838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.618838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.618838 (E_RNA) where: Base-Base interactions energy: -291.160 where: short stacking energy: -134.695 Base-Backbone interact. energy: 0.322 local terms energy: -157.780477 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -45.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -449.531901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.531901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.531901 (E_RNA) where: Base-Base interactions energy: -303.619 where: short stacking energy: -138.621 Base-Backbone interact. energy: -0.060 local terms energy: -145.852434 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -41.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -435.444623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.444623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.444623 (E_RNA) where: Base-Base interactions energy: -304.116 where: short stacking energy: -130.596 Base-Backbone interact. energy: -0.493 local terms energy: -130.835509 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -37.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -383.007997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.007997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.007997 (E_RNA) where: Base-Base interactions energy: -263.399 where: short stacking energy: -112.029 Base-Backbone interact. energy: -0.886 local terms energy: -118.723165 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -23.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -391.957165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.957165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.957165 (E_RNA) where: Base-Base interactions energy: -262.992 where: short stacking energy: -110.834 Base-Backbone interact. energy: 0.333 local terms energy: -129.297862 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -34.160 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: 454 Temperature: 1.200000 Total energy: -368.875929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.875929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.875929 (E_RNA) where: Base-Base interactions energy: -254.531 where: short stacking energy: -101.122 Base-Backbone interact. energy: -0.973 local terms energy: -113.371506 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -23.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -326.932610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.932610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.932610 (E_RNA) where: Base-Base interactions energy: -221.951 where: short stacking energy: -93.692 Base-Backbone interact. energy: -2.281 local terms energy: -102.700260 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -20.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -134.241317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.241317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.241317 (E_RNA) where: Base-Base interactions energy: -40.083 where: short stacking energy: -36.820 Base-Backbone interact. energy: -1.104 local terms energy: -93.053469 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: 4.727 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: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -126.394478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.394478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.394478 (E_RNA) where: Base-Base interactions energy: -47.356 where: short stacking energy: -40.703 Base-Backbone interact. energy: -0.252 local terms energy: -78.786120 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: 8.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -472.405306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.405306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.405306 (E_RNA) where: Base-Base interactions energy: -324.651 where: short stacking energy: -146.094 Base-Backbone interact. energy: -0.544 local terms energy: -147.210255 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -41.724 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: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -451.728386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.728386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.728386 (E_RNA) where: Base-Base interactions energy: -308.918 where: short stacking energy: -134.624 Base-Backbone interact. energy: -1.141 local terms energy: -141.670182 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -45.946 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: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -438.201419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.201419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.201419 (E_RNA) where: Base-Base interactions energy: -296.912 where: short stacking energy: -137.812 Base-Backbone interact. energy: -0.023 local terms energy: -141.266357 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -43.199 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: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -413.407250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.407250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.407250 (E_RNA) where: Base-Base interactions energy: -266.214 where: short stacking energy: -116.862 Base-Backbone interact. energy: -0.140 local terms energy: -147.053192 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -36.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -429.790643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.790643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.790643 (E_RNA) where: Base-Base interactions energy: -290.639 where: short stacking energy: -140.668 Base-Backbone interact. energy: -0.005 local terms energy: -139.146735 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -398.590487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.590487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.590487 (E_RNA) where: Base-Base interactions energy: -277.037 where: short stacking energy: -108.293 Base-Backbone interact. energy: -0.112 local terms energy: -121.441753 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -30.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -386.238722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.238722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.238722 (E_RNA) where: Base-Base interactions energy: -266.875 where: short stacking energy: -112.531 Base-Backbone interact. energy: -0.183 local terms energy: -119.179972 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -25.546 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: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -306.920892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.920892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.920892 (E_RNA) where: Base-Base interactions energy: -198.892 where: short stacking energy: -82.221 Base-Backbone interact. energy: -1.821 local terms energy: -106.207563 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -18.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -134.006460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.006460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.006460 (E_RNA) where: Base-Base interactions energy: -47.595 where: short stacking energy: -42.011 Base-Backbone interact. energy: -0.411 local terms energy: -86.001206 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -11.716 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -4.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -161.726227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.726227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.726227 (E_RNA) where: Base-Base interactions energy: -71.759 where: short stacking energy: -64.930 Base-Backbone interact. energy: 1.121 local terms energy: -91.088538 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -5.315 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: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -459.401013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.401013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.401013 (E_RNA) where: Base-Base interactions energy: -306.380 where: short stacking energy: -143.076 Base-Backbone interact. energy: -0.073 local terms energy: -152.948442 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -45.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -470.172806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.172806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.172806 (E_RNA) where: Base-Base interactions energy: -329.441 where: short stacking energy: -144.648 Base-Backbone interact. energy: -0.655 local terms energy: -140.077161 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -38.464 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: 456 Temperature: 1.000000 Total energy: -450.217740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.217740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.217740 (E_RNA) where: Base-Base interactions energy: -305.063 where: short stacking energy: -147.623 Base-Backbone interact. energy: 1.254 local terms energy: -146.408315 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -25.956 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: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -419.486183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.486183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.486183 (E_RNA) where: Base-Base interactions energy: -291.489 where: short stacking energy: -121.457 Base-Backbone interact. energy: -1.082 local terms energy: -126.914949 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -33.184 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -31.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -423.370712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.370712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.370712 (E_RNA) where: Base-Base interactions energy: -279.424 where: short stacking energy: -133.286 Base-Backbone interact. energy: -0.707 local terms energy: -143.239720 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -40.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -381.829963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.829963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.829963 (E_RNA) where: Base-Base interactions energy: -243.716 where: short stacking energy: -93.518 Base-Backbone interact. energy: -0.175 local terms energy: -137.939091 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -31.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -349.333828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.333828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.333828 (E_RNA) where: Base-Base interactions energy: -234.085 where: short stacking energy: -97.868 Base-Backbone interact. energy: 0.096 local terms energy: -115.344901 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -21.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -333.850158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.850158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.850158 (E_RNA) where: Base-Base interactions energy: -235.688 where: short stacking energy: -100.168 Base-Backbone interact. energy: -2.118 local terms energy: -96.043953 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -21.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -200.072305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.072305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.072305 (E_RNA) where: Base-Base interactions energy: -112.332 where: short stacking energy: -61.634 Base-Backbone interact. energy: -1.450 local terms energy: -86.290257 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -12.784 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -2.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -140.767820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.767820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.767820 (E_RNA) where: Base-Base interactions energy: -63.643 where: short stacking energy: -33.186 Base-Backbone interact. energy: -0.289 local terms energy: -76.835713 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: 2.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -465.158517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.158517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.158517 (E_RNA) where: Base-Base interactions energy: -311.887 where: short stacking energy: -149.751 Base-Backbone interact. energy: -0.655 local terms energy: -152.616279 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -454.158811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.158811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.158811 (E_RNA) where: Base-Base interactions energy: -311.889 where: short stacking energy: -141.061 Base-Backbone interact. energy: -0.056 local terms energy: -142.213844 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -46.230 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: 4 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -434.635900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.635900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.635900 (E_RNA) where: Base-Base interactions energy: -286.178 where: short stacking energy: -114.224 Base-Backbone interact. energy: -1.469 local terms energy: -146.988734 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -425.966436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.966436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.966436 (E_RNA) where: Base-Base interactions energy: -292.298 where: short stacking energy: -132.239 Base-Backbone interact. energy: -0.366 local terms energy: -133.303029 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -37.706 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: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -406.352136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.352136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.352136 (E_RNA) where: Base-Base interactions energy: -275.057 where: short stacking energy: -122.282 Base-Backbone interact. energy: -0.027 local terms energy: -131.268533 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -32.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -355.945262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.945262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.945262 (E_RNA) where: Base-Base interactions energy: -235.844 where: short stacking energy: -97.054 Base-Backbone interact. energy: 0.214 local terms energy: -120.314623 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -25.535 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: 7, replica: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -376.327753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.327753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.327753 (E_RNA) where: Base-Base interactions energy: -259.748 where: short stacking energy: -102.337 Base-Backbone interact. energy: -0.729 local terms energy: -115.851278 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -23.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -320.347550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.347550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.347550 (E_RNA) where: Base-Base interactions energy: -211.582 where: short stacking energy: -101.275 Base-Backbone interact. energy: -0.275 local terms energy: -108.491319 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -24.837 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: 9, replica: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -218.928185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.928185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.928185 (E_RNA) where: Base-Base interactions energy: -129.193 where: short stacking energy: -72.704 Base-Backbone interact. energy: 0.209 local terms energy: -89.944116 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -11.603 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: 457 Temperature: 1.350000 Total energy: -125.783599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.783599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.783599 (E_RNA) where: Base-Base interactions energy: -49.374 where: short stacking energy: -39.749 Base-Backbone interact. energy: -0.533 local terms energy: -75.876323 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -0.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -459.572434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.572434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.572434 (E_RNA) where: Base-Base interactions energy: -303.742 where: short stacking energy: -142.360 Base-Backbone interact. energy: -0.017 local terms energy: -155.813090 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -41.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -454.630087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.630087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.630087 (E_RNA) where: Base-Base interactions energy: -312.737 where: short stacking energy: -149.199 Base-Backbone interact. energy: 1.527 local terms energy: -143.419750 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -45.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -446.805807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.805807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.805807 (E_RNA) where: Base-Base interactions energy: -303.112 where: short stacking energy: -140.061 Base-Backbone interact. energy: -0.069 local terms energy: -143.624590 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -22.690 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: 4, replica: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -414.578598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.578598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.578598 (E_RNA) where: Base-Base interactions energy: -285.418 where: short stacking energy: -132.163 Base-Backbone interact. energy: -0.314 local terms energy: -128.846713 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -391.329732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.329732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.329732 (E_RNA) where: Base-Base interactions energy: -280.620 where: short stacking energy: -118.465 Base-Backbone interact. energy: -0.923 local terms energy: -109.786874 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -26.857 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: 6, replica: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -383.598084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.598084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.598084 (E_RNA) where: Base-Base interactions energy: -267.658 where: short stacking energy: -120.152 Base-Backbone interact. energy: -0.935 local terms energy: -115.005009 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -32.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -360.415641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.415641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.415641 (E_RNA) where: Base-Base interactions energy: -249.126 where: short stacking energy: -111.710 Base-Backbone interact. energy: -0.063 local terms energy: -111.225776 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -28.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -326.529965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.529965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.529965 (E_RNA) where: Base-Base interactions energy: -219.736 where: short stacking energy: -105.188 Base-Backbone interact. energy: -0.045 local terms energy: -106.749267 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -19.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -139.816536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.816536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.816536 (E_RNA) where: Base-Base interactions energy: -51.788 where: short stacking energy: -52.688 Base-Backbone interact. energy: -0.394 local terms energy: -87.634129 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -13.719 flat angles P-C4'-P energy: -18.053 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: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -202.620612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.620612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.620612 (E_RNA) where: Base-Base interactions energy: -126.103 where: short stacking energy: -61.036 Base-Backbone interact. energy: -0.605 local terms energy: -75.912667 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -4.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -459.792398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.792398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.792398 (E_RNA) where: Base-Base interactions energy: -307.339 where: short stacking energy: -141.334 Base-Backbone interact. energy: -0.691 local terms energy: -151.762757 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -44.974 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: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -461.925782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.925782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.925782 (E_RNA) where: Base-Base interactions energy: -306.056 where: short stacking energy: -141.786 Base-Backbone interact. energy: -0.246 local terms energy: -155.623894 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -456.270235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.270235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.270235 (E_RNA) where: Base-Base interactions energy: -308.167 where: short stacking energy: -141.545 Base-Backbone interact. energy: -0.620 local terms energy: -147.483747 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -43.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -430.025347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.025347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.025347 (E_RNA) where: Base-Base interactions energy: -285.866 where: short stacking energy: -129.613 Base-Backbone interact. energy: -0.024 local terms energy: -144.135033 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -34.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -396.191311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.191311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.191311 (E_RNA) where: Base-Base interactions energy: -265.030 where: short stacking energy: -115.372 Base-Backbone interact. energy: -0.592 local terms energy: -130.569257 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -31.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -367.784785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.784785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.784785 (E_RNA) where: Base-Base interactions energy: -245.825 where: short stacking energy: -113.116 Base-Backbone interact. energy: -0.306 local terms energy: -121.653643 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -27.436 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: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -330.709134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.709134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.709134 (E_RNA) where: Base-Base interactions energy: -204.347 where: short stacking energy: -88.328 Base-Backbone interact. energy: -0.294 local terms energy: -126.068710 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -26.323 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: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -322.298370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.298370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.298370 (E_RNA) where: Base-Base interactions energy: -223.104 where: short stacking energy: -89.734 Base-Backbone interact. energy: 1.422 local terms energy: -100.615711 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -16.272 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: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -128.284473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.284473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.284473 (E_RNA) where: Base-Base interactions energy: -55.591 where: short stacking energy: -43.553 Base-Backbone interact. energy: -0.460 local terms energy: -72.232957 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: 3.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -188.888526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.888526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.888526 (E_RNA) where: Base-Base interactions energy: -101.778 where: short stacking energy: -59.167 Base-Backbone interact. energy: -0.853 local terms energy: -86.258079 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: 1.708 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: 460 Temperature: 0.900000 Total energy: -460.487142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.487142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.487142 (E_RNA) where: Base-Base interactions energy: -307.394 where: short stacking energy: -151.298 Base-Backbone interact. energy: -0.614 local terms energy: -152.478696 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -43.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -451.018698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.018698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.018698 (E_RNA) where: Base-Base interactions energy: -302.748 where: short stacking energy: -144.577 Base-Backbone interact. energy: -0.048 local terms energy: -148.223226 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -20.289 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: 3, replica: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -445.448221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.448221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.448221 (E_RNA) where: Base-Base interactions energy: -289.872 where: short stacking energy: -135.172 Base-Backbone interact. energy: -0.075 local terms energy: -155.501245 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -40.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -415.780525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.780525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.780525 (E_RNA) where: Base-Base interactions energy: -277.446 where: short stacking energy: -118.480 Base-Backbone interact. energy: -1.152 local terms energy: -137.182891 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -36.275 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: 460 Temperature: 1.100000 Total energy: -398.780461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.780461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.780461 (E_RNA) where: Base-Base interactions energy: -286.593 where: short stacking energy: -114.177 Base-Backbone interact. energy: -0.834 local terms energy: -111.352984 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -22.110 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: 460 Temperature: 1.150000 Total energy: -371.153418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.153418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.153418 (E_RNA) where: Base-Base interactions energy: -244.411 where: short stacking energy: -101.329 Base-Backbone interact. energy: -0.483 local terms energy: -126.259062 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -23.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -342.768794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.768794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.768794 (E_RNA) where: Base-Base interactions energy: -237.584 where: short stacking energy: -98.044 Base-Backbone interact. energy: -0.611 local terms energy: -104.573497 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -15.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -340.738838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.738838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.738838 (E_RNA) where: Base-Base interactions energy: -242.843 where: short stacking energy: -103.582 Base-Backbone interact. energy: 1.877 local terms energy: -99.772848 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -19.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -232.741631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.741631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.741631 (E_RNA) where: Base-Base interactions energy: -125.256 where: short stacking energy: -69.458 Base-Backbone interact. energy: -0.812 local terms energy: -106.673141 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -13.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -126.706361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.706361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.706361 (E_RNA) where: Base-Base interactions energy: -41.295 where: short stacking energy: -41.143 Base-Backbone interact. energy: -0.654 local terms energy: -84.757306 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -16.552 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -3.328 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: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -456.494212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.494212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.494212 (E_RNA) where: Base-Base interactions energy: -313.014 where: short stacking energy: -135.519 Base-Backbone interact. energy: -0.301 local terms energy: -143.178780 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -36.235 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: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -455.123706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.123706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.123706 (E_RNA) where: Base-Base interactions energy: -308.332 where: short stacking energy: -148.430 Base-Backbone interact. energy: -0.323 local terms energy: -146.468855 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -44.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -437.093220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.093220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.093220 (E_RNA) where: Base-Base interactions energy: -293.596 where: short stacking energy: -135.139 Base-Backbone interact. energy: -0.038 local terms energy: -143.459133 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -44.692 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: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -395.738315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.738315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.738315 (E_RNA) where: Base-Base interactions energy: -277.676 where: short stacking energy: -113.302 Base-Backbone interact. energy: -0.657 local terms energy: -117.405136 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -16.171 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: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -406.117697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.117697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.117697 (E_RNA) where: Base-Base interactions energy: -283.197 where: short stacking energy: -125.074 Base-Backbone interact. energy: -0.044 local terms energy: -122.876640 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -33.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -377.096323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.096323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.096323 (E_RNA) where: Base-Base interactions energy: -250.843 where: short stacking energy: -107.158 Base-Backbone interact. energy: -0.235 local terms energy: -126.018541 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -27.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -337.469241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.469241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.469241 (E_RNA) where: Base-Base interactions energy: -227.471 where: short stacking energy: -101.604 Base-Backbone interact. energy: -0.709 local terms energy: -109.289296 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -19.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -357.142963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.142963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.142963 (E_RNA) where: Base-Base interactions energy: -235.413 where: short stacking energy: -105.269 Base-Backbone interact. energy: -0.944 local terms energy: -120.786442 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -26.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -214.129757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.129757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.129757 (E_RNA) where: Base-Base interactions energy: -137.316 where: short stacking energy: -75.841 Base-Backbone interact. energy: -0.602 local terms energy: -76.211712 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -5.070 tors. eta vs tors. theta energy: -12.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -128.509449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.509449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.509449 (E_RNA) where: Base-Base interactions energy: -43.816 where: short stacking energy: -37.481 Base-Backbone interact. energy: 1.127 local terms energy: -85.819764 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: 2.937 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: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -470.632631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.632631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.632631 (E_RNA) where: Base-Base interactions energy: -311.545 where: short stacking energy: -149.559 Base-Backbone interact. energy: -0.115 local terms energy: -158.972753 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -44.822 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: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -461.550346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.550346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.550346 (E_RNA) where: Base-Base interactions energy: -308.120 where: short stacking energy: -138.213 Base-Backbone interact. energy: 0.635 local terms energy: -154.065570 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -41.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -439.589809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.589809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.589809 (E_RNA) where: Base-Base interactions energy: -294.997 where: short stacking energy: -137.177 Base-Backbone interact. energy: 1.622 local terms energy: -146.215637 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -44.199 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: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -383.969452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.969452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.969452 (E_RNA) where: Base-Base interactions energy: -262.668 where: short stacking energy: -118.166 Base-Backbone interact. energy: -0.277 local terms energy: -121.024362 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -26.224 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: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -400.160086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.160086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.160086 (E_RNA) where: Base-Base interactions energy: -264.880 where: short stacking energy: -120.263 Base-Backbone interact. energy: -0.125 local terms energy: -135.155332 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -35.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -405.853491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.853491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.853491 (E_RNA) where: Base-Base interactions energy: -282.993 where: short stacking energy: -112.155 Base-Backbone interact. energy: -0.350 local terms energy: -122.510164 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -22.331 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: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -347.653766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.653766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.653766 (E_RNA) where: Base-Base interactions energy: -246.374 where: short stacking energy: -107.136 Base-Backbone interact. energy: -0.224 local terms energy: -101.055663 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -22.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -342.089025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.089025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.089025 (E_RNA) where: Base-Base interactions energy: -226.191 where: short stacking energy: -92.240 Base-Backbone interact. energy: -0.822 local terms energy: -115.076348 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -23.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -199.132927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.132927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.132927 (E_RNA) where: Base-Base interactions energy: -117.406 where: short stacking energy: -61.813 Base-Backbone interact. energy: -0.782 local terms energy: -80.944678 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -11.907 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: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -139.701844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.701844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.701844 (E_RNA) where: Base-Base interactions energy: -55.459 where: short stacking energy: -49.765 Base-Backbone interact. energy: -0.356 local terms energy: -83.886515 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -8.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -461.363330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.363330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.363330 (E_RNA) where: Base-Base interactions energy: -301.845 where: short stacking energy: -142.343 Base-Backbone interact. energy: -0.002 local terms energy: -159.516818 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -43.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -453.861403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.861403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.861403 (E_RNA) where: Base-Base interactions energy: -306.707 where: short stacking energy: -138.505 Base-Backbone interact. energy: -0.031 local terms energy: -147.123161 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -40.958 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: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -444.193325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.193325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.193325 (E_RNA) where: Base-Base interactions energy: -296.409 where: short stacking energy: -132.161 Base-Backbone interact. energy: -0.464 local terms energy: -147.320349 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -41.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -400.909419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.909419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.909419 (E_RNA) where: Base-Base interactions energy: -274.506 where: short stacking energy: -115.136 Base-Backbone interact. energy: 0.568 local terms energy: -126.971262 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -25.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -405.442495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.442495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.442495 (E_RNA) where: Base-Base interactions energy: -274.686 where: short stacking energy: -129.814 Base-Backbone interact. energy: -0.259 local terms energy: -130.497368 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -38.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -398.198223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.198223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.198223 (E_RNA) where: Base-Base interactions energy: -266.793 where: short stacking energy: -125.663 Base-Backbone interact. energy: -0.092 local terms energy: -131.313351 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -33.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -332.369182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.369182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.369182 (E_RNA) where: Base-Base interactions energy: -219.690 where: short stacking energy: -106.802 Base-Backbone interact. energy: -1.516 local terms energy: -111.163224 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -25.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -311.150831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.150831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.150831 (E_RNA) where: Base-Base interactions energy: -222.593 where: short stacking energy: -87.254 Base-Backbone interact. energy: -0.200 local terms energy: -88.357892 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -13.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -220.874037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.874037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.874037 (E_RNA) where: Base-Base interactions energy: -121.128 where: short stacking energy: -63.036 Base-Backbone interact. energy: -0.073 local terms energy: -99.673769 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -11.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -126.814132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.814132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.814132 (E_RNA) where: Base-Base interactions energy: -43.125 where: short stacking energy: -39.469 Base-Backbone interact. energy: -0.753 local terms energy: -82.936432 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -0.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -448.791184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.791184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.791184 (E_RNA) where: Base-Base interactions energy: -301.902 where: short stacking energy: -141.250 Base-Backbone interact. energy: -0.734 local terms energy: -146.155378 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -43.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -459.586862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.586862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.586862 (E_RNA) where: Base-Base interactions energy: -309.305 where: short stacking energy: -146.558 Base-Backbone interact. energy: 2.804 local terms energy: -153.085897 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -45.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -443.192194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.192194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.192194 (E_RNA) where: Base-Base interactions energy: -300.508 where: short stacking energy: -141.109 Base-Backbone interact. energy: -0.008 local terms energy: -142.676141 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -45.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -388.585235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.585235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.585235 (E_RNA) where: Base-Base interactions energy: -270.890 where: short stacking energy: -116.604 Base-Backbone interact. energy: -0.153 local terms energy: -117.541551 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -26.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -424.662903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.662903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.662903 (E_RNA) where: Base-Base interactions energy: -291.893 where: short stacking energy: -128.278 Base-Backbone interact. energy: -0.085 local terms energy: -132.684890 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -36.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -399.267371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.267371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.267371 (E_RNA) where: Base-Base interactions energy: -266.311 where: short stacking energy: -122.226 Base-Backbone interact. energy: -0.596 local terms energy: -132.361102 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -31.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -349.828975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.828975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.828975 (E_RNA) where: Base-Base interactions energy: -236.333 where: short stacking energy: -99.873 Base-Backbone interact. energy: -0.374 local terms energy: -113.121515 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -18.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -278.687518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.687518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.687518 (E_RNA) where: Base-Base interactions energy: -186.550 where: short stacking energy: -88.170 Base-Backbone interact. energy: -0.724 local terms energy: -91.412931 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -22.459 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: 464 Temperature: 1.300000 Total energy: -218.718958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.718958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.718958 (E_RNA) where: Base-Base interactions energy: -129.006 where: short stacking energy: -65.026 Base-Backbone interact. energy: -0.328 local terms energy: -89.385621 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -5.127 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: 10, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -148.096666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.096666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.096666 (E_RNA) where: Base-Base interactions energy: -54.341 where: short stacking energy: -51.608 Base-Backbone interact. energy: -0.206 local terms energy: -93.549388 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -11.561 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: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -463.105703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.105703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.105703 (E_RNA) where: Base-Base interactions energy: -309.468 where: short stacking energy: -147.019 Base-Backbone interact. energy: -0.010 local terms energy: -153.627931 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -457.197573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.197573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.197573 (E_RNA) where: Base-Base interactions energy: -308.904 where: short stacking energy: -136.468 Base-Backbone interact. energy: -0.206 local terms energy: -148.087527 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -21.414 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: 3, replica: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -436.485087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.485087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.485087 (E_RNA) where: Base-Base interactions energy: -286.739 where: short stacking energy: -140.050 Base-Backbone interact. energy: -0.331 local terms energy: -149.414678 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -432.351554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.351554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.351554 (E_RNA) where: Base-Base interactions energy: -294.065 where: short stacking energy: -139.202 Base-Backbone interact. energy: -0.955 local terms energy: -137.331167 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -22.831 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: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -388.103485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.103485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.103485 (E_RNA) where: Base-Base interactions energy: -261.745 where: short stacking energy: -109.594 Base-Backbone interact. energy: -0.279 local terms energy: -126.079377 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -33.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -423.639705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.639705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.639705 (E_RNA) where: Base-Base interactions energy: -285.148 where: short stacking energy: -136.790 Base-Backbone interact. energy: 0.949 local terms energy: -139.440116 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -39.952 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: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -305.132050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.132050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.132050 (E_RNA) where: Base-Base interactions energy: -203.289 where: short stacking energy: -77.374 Base-Backbone interact. energy: -1.538 local terms energy: -100.305358 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -16.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -285.917434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.917434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.917434 (E_RNA) where: Base-Base interactions energy: -185.105 where: short stacking energy: -84.790 Base-Backbone interact. energy: -0.162 local terms energy: -100.650273 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -19.732 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: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -224.380411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.380411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.380411 (E_RNA) where: Base-Base interactions energy: -126.847 where: short stacking energy: -84.693 Base-Backbone interact. energy: -0.676 local terms energy: -96.857807 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: -20.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -139.762944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.762944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.762944 (E_RNA) where: Base-Base interactions energy: -48.300 where: short stacking energy: -48.300 Base-Backbone interact. energy: 1.275 local terms energy: -92.738172 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -15.743 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: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -470.327609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.327609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.327609 (E_RNA) where: Base-Base interactions energy: -316.591 where: short stacking energy: -154.222 Base-Backbone interact. energy: -0.018 local terms energy: -153.717863 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -44.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -454.345934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.345934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.345934 (E_RNA) where: Base-Base interactions energy: -303.875 where: short stacking energy: -145.728 Base-Backbone interact. energy: -0.149 local terms energy: -150.321996 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -43.321 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: 466 Temperature: 1.000000 Total energy: -451.207053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.207053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.207053 (E_RNA) where: Base-Base interactions energy: -307.349 where: short stacking energy: -143.773 Base-Backbone interact. energy: 2.416 local terms energy: -146.273870 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -414.738762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.738762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.738762 (E_RNA) where: Base-Base interactions energy: -289.371 where: short stacking energy: -125.777 Base-Backbone interact. energy: 1.809 local terms energy: -127.177226 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -33.751 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: 5, replica: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -428.799326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.799326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.799326 (E_RNA) where: Base-Base interactions energy: -289.132 where: short stacking energy: -130.099 Base-Backbone interact. energy: -0.395 local terms energy: -139.272172 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -34.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -362.600664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.600664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.600664 (E_RNA) where: Base-Base interactions energy: -242.879 where: short stacking energy: -108.008 Base-Backbone interact. energy: -0.421 local terms energy: -119.300982 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -27.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -341.973457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.973457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.973457 (E_RNA) where: Base-Base interactions energy: -231.267 where: short stacking energy: -98.128 Base-Backbone interact. energy: -0.698 local terms energy: -110.007964 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -23.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -322.327127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.327127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.327127 (E_RNA) where: Base-Base interactions energy: -210.358 where: short stacking energy: -86.577 Base-Backbone interact. energy: -0.564 local terms energy: -111.405953 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -17.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -150.590413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.590413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.590413 (E_RNA) where: Base-Base interactions energy: -58.040 where: short stacking energy: -53.300 Base-Backbone interact. energy: -0.129 local terms energy: -92.422051 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -2.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -132.843136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.843136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.843136 (E_RNA) where: Base-Base interactions energy: -47.539 where: short stacking energy: -45.383 Base-Backbone interact. energy: -0.451 local terms energy: -84.853507 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: 0.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -470.232401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.232401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.232401 (E_RNA) where: Base-Base interactions energy: -304.953 where: short stacking energy: -147.695 Base-Backbone interact. energy: -0.095 local terms energy: -165.184419 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -453.198193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.198193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.198193 (E_RNA) where: Base-Base interactions energy: -307.343 where: short stacking energy: -142.717 Base-Backbone interact. energy: -0.173 local terms energy: -145.682323 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -45.849 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: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -445.104353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.104353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.104353 (E_RNA) where: Base-Base interactions energy: -297.027 where: short stacking energy: -135.470 Base-Backbone interact. energy: -0.002 local terms energy: -148.075838 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -22.671 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: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -434.359981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.359981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.359981 (E_RNA) where: Base-Base interactions energy: -290.346 where: short stacking energy: -128.997 Base-Backbone interact. energy: -0.373 local terms energy: -143.641407 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -39.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -399.936042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.936042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.936042 (E_RNA) where: Base-Base interactions energy: -272.430 where: short stacking energy: -107.848 Base-Backbone interact. energy: -1.187 local terms energy: -126.318498 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -34.122 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: 467 Temperature: 1.150000 Total energy: -356.142177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.142177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.142177 (E_RNA) where: Base-Base interactions energy: -236.452 where: short stacking energy: -102.827 Base-Backbone interact. energy: 0.072 local terms energy: -119.762250 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -25.496 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: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -347.610154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.610154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.610154 (E_RNA) where: Base-Base interactions energy: -249.013 where: short stacking energy: -103.829 Base-Backbone interact. energy: -0.469 local terms energy: -98.127995 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -24.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -320.027458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.027458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.027458 (E_RNA) where: Base-Base interactions energy: -205.173 where: short stacking energy: -94.290 Base-Backbone interact. energy: -0.574 local terms energy: -114.279816 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -19.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -137.826116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.826116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.826116 (E_RNA) where: Base-Base interactions energy: -47.481 where: short stacking energy: -46.799 Base-Backbone interact. energy: -1.821 local terms energy: -88.523861 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -7.363 tors. eta vs tors. theta energy: -8.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -139.781713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.781713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.781713 (E_RNA) where: Base-Base interactions energy: -56.109 where: short stacking energy: -50.462 Base-Backbone interact. energy: 0.395 local terms energy: -84.067943 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: 0.150 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: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -468.666598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.666598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.666598 (E_RNA) where: Base-Base interactions energy: -315.341 where: short stacking energy: -148.270 Base-Backbone interact. energy: -0.103 local terms energy: -153.222884 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -45.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -462.224664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.224664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.224664 (E_RNA) where: Base-Base interactions energy: -307.735 where: short stacking energy: -145.888 Base-Backbone interact. energy: -0.146 local terms energy: -154.344264 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -448.353691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.353691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.353691 (E_RNA) where: Base-Base interactions energy: -309.458 where: short stacking energy: -133.391 Base-Backbone interact. energy: -0.110 local terms energy: -138.785866 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -13.199 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: 4, replica: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -427.910471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.910471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.910471 (E_RNA) where: Base-Base interactions energy: -287.628 where: short stacking energy: -128.456 Base-Backbone interact. energy: -0.012 local terms energy: -140.270420 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -46.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -404.317807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.317807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.317807 (E_RNA) where: Base-Base interactions energy: -274.607 where: short stacking energy: -130.577 Base-Backbone interact. energy: -0.113 local terms energy: -129.597585 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -30.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -372.097518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.097518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.097518 (E_RNA) where: Base-Base interactions energy: -261.445 where: short stacking energy: -120.020 Base-Backbone interact. energy: 0.380 local terms energy: -111.032332 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -9.772 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: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -360.188881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.188881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.188881 (E_RNA) where: Base-Base interactions energy: -241.439 where: short stacking energy: -100.024 Base-Backbone interact. energy: -0.129 local terms energy: -118.620656 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -25.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -352.312059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.312059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.312059 (E_RNA) where: Base-Base interactions energy: -240.951 where: short stacking energy: -110.340 Base-Backbone interact. energy: 2.412 local terms energy: -113.773506 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -24.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -183.012634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.012634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.012634 (E_RNA) where: Base-Base interactions energy: -103.990 where: short stacking energy: -63.854 Base-Backbone interact. energy: -0.259 local terms energy: -78.764233 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -14.412 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -8.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -130.106509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.106509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.106509 (E_RNA) where: Base-Base interactions energy: -47.617 where: short stacking energy: -31.465 Base-Backbone interact. energy: -0.040 local terms energy: -82.450029 where: bonds (distance) C4'-P energy: -12.654 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -3.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -458.237629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.237629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.237629 (E_RNA) where: Base-Base interactions energy: -310.761 where: short stacking energy: -142.509 Base-Backbone interact. energy: -0.576 local terms energy: -146.901163 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -41.998 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: 469 Temperature: 0.950000 Total energy: -454.194898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.194898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.194898 (E_RNA) where: Base-Base interactions energy: -304.173 where: short stacking energy: -145.705 Base-Backbone interact. energy: -0.001 local terms energy: -150.021363 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -44.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -458.013850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.013850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.013850 (E_RNA) where: Base-Base interactions energy: -311.078 where: short stacking energy: -146.963 Base-Backbone interact. energy: -0.127 local terms energy: -146.808730 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -42.426 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: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -415.174252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.174252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.174252 (E_RNA) where: Base-Base interactions energy: -279.913 where: short stacking energy: -125.189 Base-Backbone interact. energy: -0.807 local terms energy: -134.454505 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -34.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -424.280628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.280628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.280628 (E_RNA) where: Base-Base interactions energy: -279.420 where: short stacking energy: -138.875 Base-Backbone interact. energy: -0.469 local terms energy: -144.391582 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -41.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -360.903646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.903646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.903646 (E_RNA) where: Base-Base interactions energy: -252.329 where: short stacking energy: -110.914 Base-Backbone interact. energy: -0.663 local terms energy: -107.911021 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -22.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -375.833459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.833459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.833459 (E_RNA) where: Base-Base interactions energy: -250.012 where: short stacking energy: -100.343 Base-Backbone interact. energy: -0.313 local terms energy: -125.508024 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -32.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -361.665136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.665136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.665136 (E_RNA) where: Base-Base interactions energy: -254.311 where: short stacking energy: -113.068 Base-Backbone interact. energy: 0.447 local terms energy: -107.801966 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -22.153 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: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -158.433286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.433286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.433286 (E_RNA) where: Base-Base interactions energy: -78.922 where: short stacking energy: -50.109 Base-Backbone interact. energy: -2.445 local terms energy: -77.065770 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: 1.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -132.955660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.955660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.955660 (E_RNA) where: Base-Base interactions energy: -45.178 where: short stacking energy: -35.921 Base-Backbone interact. energy: -0.918 local terms energy: -86.859312 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: 2.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -464.071871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.071871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.071871 (E_RNA) where: Base-Base interactions energy: -301.195 where: short stacking energy: -139.856 Base-Backbone interact. energy: -0.025 local terms energy: -162.851389 where: bonds (distance) C4'-P energy: -32.400 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -46.322 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: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -445.833785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.833785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.833785 (E_RNA) where: Base-Base interactions energy: -296.037 where: short stacking energy: -130.079 Base-Backbone interact. energy: -0.014 local terms energy: -149.782774 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -42.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -453.070978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.070978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.070978 (E_RNA) where: Base-Base interactions energy: -318.429 where: short stacking energy: -139.897 Base-Backbone interact. energy: 0.858 local terms energy: -135.499963 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -39.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -414.657484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.657484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.657484 (E_RNA) where: Base-Base interactions energy: -282.911 where: short stacking energy: -134.369 Base-Backbone interact. energy: -0.132 local terms energy: -131.614098 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -16.626 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: 5, replica: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -420.629570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.629570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.629570 (E_RNA) where: Base-Base interactions energy: -282.746 where: short stacking energy: -121.177 Base-Backbone interact. energy: -0.241 local terms energy: -137.642128 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -36.603 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: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -345.761900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.761900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.761900 (E_RNA) where: Base-Base interactions energy: -247.852 where: short stacking energy: -95.143 Base-Backbone interact. energy: -0.443 local terms energy: -97.466263 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -5.585 tors. eta vs tors. theta energy: -21.392 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: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -363.136201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.136201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.136201 (E_RNA) where: Base-Base interactions energy: -258.590 where: short stacking energy: -108.965 Base-Backbone interact. energy: 0.006 local terms energy: -104.552450 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -13.246 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -27.444 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: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -353.423895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.423895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.423895 (E_RNA) where: Base-Base interactions energy: -233.532 where: short stacking energy: -100.953 Base-Backbone interact. energy: 0.237 local terms energy: -120.128359 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -33.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -142.532643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.532643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.532643 (E_RNA) where: Base-Base interactions energy: -54.677 where: short stacking energy: -53.367 Base-Backbone interact. energy: -0.348 local terms energy: -87.507430 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -4.090 tors. eta vs tors. theta energy: -10.953 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: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -136.966506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.966506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.966506 (E_RNA) where: Base-Base interactions energy: -49.185 where: short stacking energy: -34.789 Base-Backbone interact. energy: 0.082 local terms energy: -87.863245 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: 0.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -447.488064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.488064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.488064 (E_RNA) where: Base-Base interactions energy: -303.262 where: short stacking energy: -133.757 Base-Backbone interact. energy: -0.009 local terms energy: -144.216822 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -463.600227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.600227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.600227 (E_RNA) where: Base-Base interactions energy: -312.998 where: short stacking energy: -142.187 Base-Backbone interact. energy: -0.160 local terms energy: -150.442431 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -21.191 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: 471 Temperature: 1.000000 Total energy: -447.838495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.838495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.838495 (E_RNA) where: Base-Base interactions energy: -304.774 where: short stacking energy: -137.179 Base-Backbone interact. energy: -0.023 local terms energy: -143.042175 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -432.718039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.718039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.718039 (E_RNA) where: Base-Base interactions energy: -287.223 where: short stacking energy: -129.651 Base-Backbone interact. energy: 0.186 local terms energy: -145.681109 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -411.687130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.687130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.687130 (E_RNA) where: Base-Base interactions energy: -278.115 where: short stacking energy: -135.821 Base-Backbone interact. energy: 0.014 local terms energy: -133.586522 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -40.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -396.983896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.983896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.983896 (E_RNA) where: Base-Base interactions energy: -263.708 where: short stacking energy: -114.900 Base-Backbone interact. energy: 0.049 local terms energy: -133.325619 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -30.719 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: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -331.044085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.044085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.044085 (E_RNA) where: Base-Base interactions energy: -227.355 where: short stacking energy: -94.503 Base-Backbone interact. energy: -0.658 local terms energy: -103.031215 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -13.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -366.872650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.872650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.872650 (E_RNA) where: Base-Base interactions energy: -255.164 where: short stacking energy: -107.160 Base-Backbone interact. energy: -0.456 local terms energy: -111.252454 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -25.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -143.410489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.410489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.410489 (E_RNA) where: Base-Base interactions energy: -55.949 where: short stacking energy: -51.088 Base-Backbone interact. energy: -0.206 local terms energy: -87.254885 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -4.989 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: 471 Temperature: 1.350000 Total energy: -140.308482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.308482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.308482 (E_RNA) where: Base-Base interactions energy: -35.242 where: short stacking energy: -35.242 Base-Backbone interact. energy: -0.117 local terms energy: -104.949143 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -4.132 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: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -459.396356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.396356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.396356 (E_RNA) where: Base-Base interactions energy: -305.407 where: short stacking energy: -140.940 Base-Backbone interact. energy: 0.502 local terms energy: -154.491710 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -452.257290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.257290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.257290 (E_RNA) where: Base-Base interactions energy: -307.190 where: short stacking energy: -134.275 Base-Backbone interact. energy: -0.250 local terms energy: -144.817717 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -433.050000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.050000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.050000 (E_RNA) where: Base-Base interactions energy: -291.548 where: short stacking energy: -132.077 Base-Backbone interact. energy: 0.734 local terms energy: -142.235412 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -426.421803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.421803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.421803 (E_RNA) where: Base-Base interactions energy: -285.118 where: short stacking energy: -131.065 Base-Backbone interact. energy: -0.064 local terms energy: -141.239832 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -38.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -400.509192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.509192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.509192 (E_RNA) where: Base-Base interactions energy: -273.677 where: short stacking energy: -128.921 Base-Backbone interact. energy: -0.623 local terms energy: -126.209165 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -34.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -387.371304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.371304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.371304 (E_RNA) where: Base-Base interactions energy: -261.424 where: short stacking energy: -122.451 Base-Backbone interact. energy: -0.753 local terms energy: -125.194198 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -30.439 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: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -403.831214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.831214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.831214 (E_RNA) where: Base-Base interactions energy: -274.568 where: short stacking energy: -118.961 Base-Backbone interact. energy: -0.408 local terms energy: -128.856072 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -362.547702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.547702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.547702 (E_RNA) where: Base-Base interactions energy: -226.742 where: short stacking energy: -97.969 Base-Backbone interact. energy: -0.890 local terms energy: -134.915708 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -34.147 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: 9, replica: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -156.970077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.970077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.970077 (E_RNA) where: Base-Base interactions energy: -87.198 where: short stacking energy: -61.628 Base-Backbone interact. energy: -0.501 local terms energy: -69.271319 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -1.527 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: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -141.679182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.679182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.679182 (E_RNA) where: Base-Base interactions energy: -48.660 where: short stacking energy: -48.660 Base-Backbone interact. energy: -0.139 local terms energy: -92.880870 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -4.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -462.774927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.774927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.774927 (E_RNA) where: Base-Base interactions energy: -308.193 where: short stacking energy: -142.461 Base-Backbone interact. energy: -0.030 local terms energy: -154.551233 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -41.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -447.718392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.718392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.718392 (E_RNA) where: Base-Base interactions energy: -310.720 where: short stacking energy: -145.334 Base-Backbone interact. energy: -0.899 local terms energy: -136.099048 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -20.709 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: 3, replica: 8 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -431.791410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.791410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.791410 (E_RNA) where: Base-Base interactions energy: -292.949 where: short stacking energy: -133.596 Base-Backbone interact. energy: -0.017 local terms energy: -138.825841 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -36.483 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: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -395.435430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.435430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.435430 (E_RNA) where: Base-Base interactions energy: -271.860 where: short stacking energy: -119.874 Base-Backbone interact. energy: -0.175 local terms energy: -123.401072 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -30.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -425.969352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.969352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.969352 (E_RNA) where: Base-Base interactions energy: -286.887 where: short stacking energy: -127.973 Base-Backbone interact. energy: -0.103 local terms energy: -138.979495 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -427.121298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.121298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.121298 (E_RNA) where: Base-Base interactions energy: -296.564 where: short stacking energy: -130.571 Base-Backbone interact. energy: -0.200 local terms energy: -130.357622 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -32.970 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: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -355.797591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.797591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.797591 (E_RNA) where: Base-Base interactions energy: -227.893 where: short stacking energy: -104.579 Base-Backbone interact. energy: 1.844 local terms energy: -129.748333 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -25.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -343.575974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.575974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.575974 (E_RNA) where: Base-Base interactions energy: -236.630 where: short stacking energy: -103.604 Base-Backbone interact. energy: -1.054 local terms energy: -105.892403 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -21.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -132.831780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.831780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.831780 (E_RNA) where: Base-Base interactions energy: -56.083 where: short stacking energy: -25.891 Base-Backbone interact. energy: -1.112 local terms energy: -75.636650 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: 4.123 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: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -123.093778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.093778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.093778 (E_RNA) where: Base-Base interactions energy: -35.250 where: short stacking energy: -34.362 Base-Backbone interact. energy: -0.410 local terms energy: -87.433770 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: 6.758 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: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -467.652602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.652602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.652602 (E_RNA) where: Base-Base interactions energy: -313.316 where: short stacking energy: -144.984 Base-Backbone interact. energy: -0.159 local terms energy: -154.177604 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -43.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -457.250971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.250971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.250971 (E_RNA) where: Base-Base interactions energy: -305.746 where: short stacking energy: -141.821 Base-Backbone interact. energy: -0.999 local terms energy: -150.505359 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -40.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -438.431561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.431561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.431561 (E_RNA) where: Base-Base interactions energy: -286.887 where: short stacking energy: -137.562 Base-Backbone interact. energy: -0.437 local terms energy: -151.107997 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -42.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -399.714417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.714417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.714417 (E_RNA) where: Base-Base interactions energy: -271.860 where: short stacking energy: -131.153 Base-Backbone interact. energy: 0.842 local terms energy: -128.696090 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -30.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -405.234927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.234927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.234927 (E_RNA) where: Base-Base interactions energy: -268.370 where: short stacking energy: -115.773 Base-Backbone interact. energy: -0.832 local terms energy: -136.032846 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -32.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -410.296816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.296816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.296816 (E_RNA) where: Base-Base interactions energy: -273.833 where: short stacking energy: -124.400 Base-Backbone interact. energy: -0.011 local terms energy: -136.452360 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -36.287 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: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -356.377436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.377436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.377436 (E_RNA) where: Base-Base interactions energy: -243.748 where: short stacking energy: -105.931 Base-Backbone interact. energy: -0.614 local terms energy: -112.015457 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -22.714 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: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -314.418841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.418841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.418841 (E_RNA) where: Base-Base interactions energy: -215.782 where: short stacking energy: -94.110 Base-Backbone interact. energy: 0.650 local terms energy: -99.286740 where: bonds (distance) C4'-P energy: -11.410 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -23.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -157.895875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.895875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.895875 (E_RNA) where: Base-Base interactions energy: -56.984 where: short stacking energy: -56.984 Base-Backbone interact. energy: -0.563 local terms energy: -100.348809 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -11.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -154.079890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.079890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.079890 (E_RNA) where: Base-Base interactions energy: -58.740 where: short stacking energy: -54.365 Base-Backbone interact. energy: -1.930 local terms energy: -93.410165 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -9.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -462.617328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.617328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.617328 (E_RNA) where: Base-Base interactions energy: -306.388 where: short stacking energy: -148.362 Base-Backbone interact. energy: -0.085 local terms energy: -156.143844 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -44.224 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: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -458.945017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.945017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.945017 (E_RNA) where: Base-Base interactions energy: -314.523 where: short stacking energy: -133.033 Base-Backbone interact. energy: -0.133 local terms energy: -144.288783 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -35.096 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: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -457.379622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.379622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.379622 (E_RNA) where: Base-Base interactions energy: -301.346 where: short stacking energy: -145.160 Base-Backbone interact. energy: -0.008 local terms energy: -156.025495 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -44.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -386.130214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.130214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.130214 (E_RNA) where: Base-Base interactions energy: -261.307 where: short stacking energy: -111.437 Base-Backbone interact. energy: -0.392 local terms energy: -124.431544 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -26.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -385.136826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.136826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.136826 (E_RNA) where: Base-Base interactions energy: -257.350 where: short stacking energy: -109.141 Base-Backbone interact. energy: -0.536 local terms energy: -127.250237 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -24.993 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: 6, replica: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -402.787003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.787003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.787003 (E_RNA) where: Base-Base interactions energy: -281.940 where: short stacking energy: -128.541 Base-Backbone interact. energy: 0.102 local terms energy: -120.949089 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -34.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -366.171678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.171678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.171678 (E_RNA) where: Base-Base interactions energy: -254.621 where: short stacking energy: -105.742 Base-Backbone interact. energy: -0.417 local terms energy: -111.133344 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -24.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -336.019008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.019008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.019008 (E_RNA) where: Base-Base interactions energy: -222.773 where: short stacking energy: -104.610 Base-Backbone interact. energy: -0.626 local terms energy: -112.619594 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: -23.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -126.155279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.155279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.155279 (E_RNA) where: Base-Base interactions energy: -53.646 where: short stacking energy: -49.863 Base-Backbone interact. energy: 1.911 local terms energy: -74.420853 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -2.335 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: 475 Temperature: 1.350000 Total energy: -146.122739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.122739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.122739 (E_RNA) where: Base-Base interactions energy: -61.727 where: short stacking energy: -45.923 Base-Backbone interact. energy: 2.623 local terms energy: -87.018860 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -6.443 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: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -462.248891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.248891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.248891 (E_RNA) where: Base-Base interactions energy: -320.198 where: short stacking energy: -142.477 Base-Backbone interact. energy: -0.056 local terms energy: -141.995268 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -37.553 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: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -442.877586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.877586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.877586 (E_RNA) where: Base-Base interactions energy: -304.424 where: short stacking energy: -142.183 Base-Backbone interact. energy: -0.002 local terms energy: -138.452019 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -45.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -453.872439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.872439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.872439 (E_RNA) where: Base-Base interactions energy: -301.003 where: short stacking energy: -143.860 Base-Backbone interact. energy: -0.014 local terms energy: -152.855400 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -407.318858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.318858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.318858 (E_RNA) where: Base-Base interactions energy: -279.227 where: short stacking energy: -122.387 Base-Backbone interact. energy: -0.029 local terms energy: -128.062782 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -33.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -427.896600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.896600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.896600 (E_RNA) where: Base-Base interactions energy: -290.953 where: short stacking energy: -131.909 Base-Backbone interact. energy: -0.762 local terms energy: -136.180776 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -37.080 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: 476 Temperature: 1.150000 Total energy: -384.413571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.413571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.413571 (E_RNA) where: Base-Base interactions energy: -263.174 where: short stacking energy: -118.054 Base-Backbone interact. energy: -0.579 local terms energy: -120.660863 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -28.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -368.000641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.000641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.000641 (E_RNA) where: Base-Base interactions energy: -253.003 where: short stacking energy: -107.294 Base-Backbone interact. energy: -0.246 local terms energy: -114.752002 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -14.213 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: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -343.186074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.186074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.186074 (E_RNA) where: Base-Base interactions energy: -227.384 where: short stacking energy: -98.242 Base-Backbone interact. energy: -0.287 local terms energy: -115.515364 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -25.744 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: 476 Temperature: 1.300000 Total energy: -142.122602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.122602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.122602 (E_RNA) where: Base-Base interactions energy: -57.336 where: short stacking energy: -51.719 Base-Backbone interact. energy: -0.303 local terms energy: -84.483446 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -8.107 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: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -131.373967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.373967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.373967 (E_RNA) where: Base-Base interactions energy: -52.620 where: short stacking energy: -42.299 Base-Backbone interact. energy: 0.553 local terms energy: -79.307410 where: bonds (distance) C4'-P energy: -13.786 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -11.465 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: 1, replica: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -452.452593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.452593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.452593 (E_RNA) where: Base-Base interactions energy: -297.314 where: short stacking energy: -142.639 Base-Backbone interact. energy: -0.292 local terms energy: -154.846809 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -40.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -447.771881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.771881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.771881 (E_RNA) where: Base-Base interactions energy: -298.095 where: short stacking energy: -135.761 Base-Backbone interact. energy: -0.033 local terms energy: -149.644747 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -41.403 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: 3, replica: 8 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -432.936648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.936648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.936648 (E_RNA) where: Base-Base interactions energy: -280.298 where: short stacking energy: -122.676 Base-Backbone interact. energy: -0.102 local terms energy: -152.536530 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -40.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -428.238184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.238184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.238184 (E_RNA) where: Base-Base interactions energy: -283.388 where: short stacking energy: -128.811 Base-Backbone interact. energy: -0.055 local terms energy: -144.795031 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -392.458377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.458377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.458377 (E_RNA) where: Base-Base interactions energy: -260.384 where: short stacking energy: -111.289 Base-Backbone interact. energy: -0.794 local terms energy: -131.280499 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -373.354345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.354345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.354345 (E_RNA) where: Base-Base interactions energy: -240.789 where: short stacking energy: -101.938 Base-Backbone interact. energy: -0.726 local terms energy: -131.839601 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -31.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -362.040025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.040025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.040025 (E_RNA) where: Base-Base interactions energy: -247.379 where: short stacking energy: -103.484 Base-Backbone interact. energy: -0.323 local terms energy: -114.338555 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -21.846 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: 477 Temperature: 1.250000 Total energy: -376.903439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.903439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.903439 (E_RNA) where: Base-Base interactions energy: -259.373 where: short stacking energy: -112.954 Base-Backbone interact. energy: 0.315 local terms energy: -117.844551 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -13.307 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: 9, replica: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -164.706712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.706712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.706712 (E_RNA) where: Base-Base interactions energy: -74.151 where: short stacking energy: -56.179 Base-Backbone interact. energy: 1.192 local terms energy: -91.748156 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -6.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -146.317150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.317150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.317150 (E_RNA) where: Base-Base interactions energy: -64.043 where: short stacking energy: -46.652 Base-Backbone interact. energy: -0.249 local terms energy: -82.025154 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: 1.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -453.293216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.293216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.293216 (E_RNA) where: Base-Base interactions energy: -316.288 where: short stacking energy: -145.626 Base-Backbone interact. energy: -0.020 local terms energy: -136.985714 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -39.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -460.527543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.527543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.527543 (E_RNA) where: Base-Base interactions energy: -305.070 where: short stacking energy: -149.807 Base-Backbone interact. energy: -1.514 local terms energy: -153.943093 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -41.920 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: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -443.198196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.198196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.198196 (E_RNA) where: Base-Base interactions energy: -298.319 where: short stacking energy: -144.159 Base-Backbone interact. energy: -0.055 local terms energy: -144.824179 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -41.196 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: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -403.423380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.423380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.423380 (E_RNA) where: Base-Base interactions energy: -265.567 where: short stacking energy: -117.079 Base-Backbone interact. energy: -0.512 local terms energy: -137.344187 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -36.451 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: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -379.440611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.440611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.440611 (E_RNA) where: Base-Base interactions energy: -262.286 where: short stacking energy: -122.780 Base-Backbone interact. energy: -0.160 local terms energy: -116.994671 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -30.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -365.395029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.395029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.395029 (E_RNA) where: Base-Base interactions energy: -250.988 where: short stacking energy: -107.300 Base-Backbone interact. energy: -0.079 local terms energy: -114.327651 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -23.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -370.184587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.184587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.184587 (E_RNA) where: Base-Base interactions energy: -253.502 where: short stacking energy: -111.266 Base-Backbone interact. energy: -0.079 local terms energy: -116.603393 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -33.133 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: 8, replica: 10 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -336.129823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.129823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.129823 (E_RNA) where: Base-Base interactions energy: -219.721 where: short stacking energy: -89.186 Base-Backbone interact. energy: 1.978 local terms energy: -118.387225 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -23.106 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: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -163.394431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.394431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.394431 (E_RNA) where: Base-Base interactions energy: -88.611 where: short stacking energy: -67.274 Base-Backbone interact. energy: 1.644 local terms energy: -76.427752 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -6.139 tors. eta vs tors. theta energy: -13.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -129.487997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.487997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.487997 (E_RNA) where: Base-Base interactions energy: -39.753 where: short stacking energy: -37.645 Base-Backbone interact. energy: 0.574 local terms energy: -90.309136 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: 3.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -457.309346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.309346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.309346 (E_RNA) where: Base-Base interactions energy: -307.630 where: short stacking energy: -148.480 Base-Backbone interact. energy: 0.248 local terms energy: -149.927275 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -42.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -450.704468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.704468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.704468 (E_RNA) where: Base-Base interactions energy: -304.295 where: short stacking energy: -138.846 Base-Backbone interact. energy: -2.916 local terms energy: -143.493547 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -41.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -439.648917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.648917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.648917 (E_RNA) where: Base-Base interactions energy: -290.763 where: short stacking energy: -138.660 Base-Backbone interact. energy: -0.812 local terms energy: -148.073576 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -43.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -414.702124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.702124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.702124 (E_RNA) where: Base-Base interactions energy: -275.320 where: short stacking energy: -130.667 Base-Backbone interact. energy: -0.018 local terms energy: -139.364132 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -20.501 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: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -392.182366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.182366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.182366 (E_RNA) where: Base-Base interactions energy: -265.702 where: short stacking energy: -117.560 Base-Backbone interact. energy: -0.139 local terms energy: -126.341667 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -25.827 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: 7 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -389.058859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.058859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.058859 (E_RNA) where: Base-Base interactions energy: -268.315 where: short stacking energy: -114.027 Base-Backbone interact. energy: -0.291 local terms energy: -120.452938 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -30.828 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: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -382.891877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.891877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.891877 (E_RNA) where: Base-Base interactions energy: -241.689 where: short stacking energy: -107.033 Base-Backbone interact. energy: 0.096 local terms energy: -141.299422 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -27.132 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: 479 Temperature: 1.250000 Total energy: -351.218403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.218403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.218403 (E_RNA) where: Base-Base interactions energy: -250.348 where: short stacking energy: -107.649 Base-Backbone interact. energy: -0.092 local terms energy: -100.778414 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -27.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -145.055605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.055605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.055605 (E_RNA) where: Base-Base interactions energy: -56.804 where: short stacking energy: -39.501 Base-Backbone interact. energy: -0.204 local terms energy: -88.047560 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -17.756 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -4.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -141.379860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.379860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.379860 (E_RNA) where: Base-Base interactions energy: -49.845 where: short stacking energy: -48.899 Base-Backbone interact. energy: -0.242 local terms energy: -91.293552 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -3.776 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: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -463.123300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.123300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.123300 (E_RNA) where: Base-Base interactions energy: -316.826 where: short stacking energy: -146.929 Base-Backbone interact. energy: -0.045 local terms energy: -146.251931 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -43.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -445.836003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.836003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.836003 (E_RNA) where: Base-Base interactions energy: -300.530 where: short stacking energy: -142.324 Base-Backbone interact. energy: -0.012 local terms energy: -145.294712 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -41.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -430.259368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.259368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.259368 (E_RNA) where: Base-Base interactions energy: -285.324 where: short stacking energy: -137.562 Base-Backbone interact. energy: -0.691 local terms energy: -144.244291 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -428.008651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.008651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.008651 (E_RNA) where: Base-Base interactions energy: -287.750 where: short stacking energy: -135.653 Base-Backbone interact. energy: -0.110 local terms energy: -140.148663 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -44.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -387.451273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.451273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.451273 (E_RNA) where: Base-Base interactions energy: -260.715 where: short stacking energy: -127.192 Base-Backbone interact. energy: -0.381 local terms energy: -126.355727 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -39.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -373.171346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.171346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.171346 (E_RNA) where: Base-Base interactions energy: -248.143 where: short stacking energy: -108.447 Base-Backbone interact. energy: -0.741 local terms energy: -124.287515 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -25.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -382.964521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.964521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.964521 (E_RNA) where: Base-Base interactions energy: -266.368 where: short stacking energy: -114.294 Base-Backbone interact. energy: -0.202 local terms energy: -116.394621 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -24.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -319.890923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.890923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.890923 (E_RNA) where: Base-Base interactions energy: -214.175 where: short stacking energy: -89.005 Base-Backbone interact. energy: -0.929 local terms energy: -104.787408 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -13.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -136.269849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.269849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.269849 (E_RNA) where: Base-Base interactions energy: -52.292 where: short stacking energy: -43.982 Base-Backbone interact. energy: -0.663 local terms energy: -83.314731 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -2.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -169.282768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.282768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.282768 (E_RNA) where: Base-Base interactions energy: -90.970 where: short stacking energy: -59.542 Base-Backbone interact. energy: -0.316 local terms energy: -77.996747 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -7.022 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: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -465.753106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.753106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.753106 (E_RNA) where: Base-Base interactions energy: -318.557 where: short stacking energy: -140.031 Base-Backbone interact. energy: -0.211 local terms energy: -146.984777 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -38.485 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: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -427.593475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.593475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.593475 (E_RNA) where: Base-Base interactions energy: -273.171 where: short stacking energy: -135.550 Base-Backbone interact. energy: -0.246 local terms energy: -154.175873 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -434.189878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.189878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.189878 (E_RNA) where: Base-Base interactions energy: -289.760 where: short stacking energy: -126.214 Base-Backbone interact. energy: -0.250 local terms energy: -144.179353 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -445.266730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.266730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.266730 (E_RNA) where: Base-Base interactions energy: -298.179 where: short stacking energy: -137.693 Base-Backbone interact. energy: -0.137 local terms energy: -146.951132 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -45.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -370.709635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.709635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.709635 (E_RNA) where: Base-Base interactions energy: -253.116 where: short stacking energy: -114.491 Base-Backbone interact. energy: -0.077 local terms energy: -117.516975 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -23.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -383.447134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.447134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.447134 (E_RNA) where: Base-Base interactions energy: -261.845 where: short stacking energy: -117.584 Base-Backbone interact. energy: -1.707 local terms energy: -119.895940 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -35.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -353.163101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.163101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.163101 (E_RNA) where: Base-Base interactions energy: -231.890 where: short stacking energy: -100.809 Base-Backbone interact. energy: -0.574 local terms energy: -120.699436 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -27.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -302.248665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.248665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.248665 (E_RNA) where: Base-Base interactions energy: -198.678 where: short stacking energy: -80.912 Base-Backbone interact. energy: -0.294 local terms energy: -103.276266 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -17.573 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: 9, replica: 1 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -141.756576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.756576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.756576 (E_RNA) where: Base-Base interactions energy: -53.172 where: short stacking energy: -44.041 Base-Backbone interact. energy: -0.807 local terms energy: -87.777247 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -21.037 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: 10, replica: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -122.994695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.994695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.994695 (E_RNA) where: Base-Base interactions energy: -40.603 where: short stacking energy: -30.153 Base-Backbone interact. energy: -0.162 local terms energy: -82.229485 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -6.118 tors. eta vs tors. theta energy: -5.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -472.845208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.845208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.845208 (E_RNA) where: Base-Base interactions energy: -316.941 where: short stacking energy: -140.856 Base-Backbone interact. energy: -1.825 local terms energy: -154.079792 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -42.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -428.628636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.628636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.628636 (E_RNA) where: Base-Base interactions energy: -286.362 where: short stacking energy: -139.429 Base-Backbone interact. energy: -0.205 local terms energy: -142.061502 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -18.153 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: 3, replica: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -448.961970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.961970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.961970 (E_RNA) where: Base-Base interactions energy: -295.787 where: short stacking energy: -138.768 Base-Backbone interact. energy: -0.608 local terms energy: -152.566883 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -46.569 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: 4, replica: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -420.489532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.489532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.489532 (E_RNA) where: Base-Base interactions energy: -279.649 where: short stacking energy: -121.509 Base-Backbone interact. energy: -0.146 local terms energy: -140.694155 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -35.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -385.312309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.312309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.312309 (E_RNA) where: Base-Base interactions energy: -272.658 where: short stacking energy: -124.918 Base-Backbone interact. energy: 0.847 local terms energy: -113.501368 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -15.074 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: 6, replica: 7 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -367.494748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.494748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.494748 (E_RNA) where: Base-Base interactions energy: -245.805 where: short stacking energy: -103.230 Base-Backbone interact. energy: -0.174 local terms energy: -121.515580 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -22.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -329.530120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.530120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.530120 (E_RNA) where: Base-Base interactions energy: -224.124 where: short stacking energy: -105.579 Base-Backbone interact. energy: -0.289 local terms energy: -105.117232 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -26.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -326.288058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.288058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.288058 (E_RNA) where: Base-Base interactions energy: -210.921 where: short stacking energy: -91.387 Base-Backbone interact. energy: -0.236 local terms energy: -115.130612 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -18.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -147.021946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.021946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.021946 (E_RNA) where: Base-Base interactions energy: -60.543 where: short stacking energy: -55.071 Base-Backbone interact. energy: 2.360 local terms energy: -88.838692 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -5.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -131.746473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.746473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.746473 (E_RNA) where: Base-Base interactions energy: -48.223 where: short stacking energy: -30.659 Base-Backbone interact. energy: -0.469 local terms energy: -83.054322 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -1.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -478.428695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.428695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.428695 (E_RNA) where: Base-Base interactions energy: -326.305 where: short stacking energy: -153.172 Base-Backbone interact. energy: 0.718 local terms energy: -152.841501 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -450.514139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.514139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.514139 (E_RNA) where: Base-Base interactions energy: -313.351 where: short stacking energy: -144.769 Base-Backbone interact. energy: -0.070 local terms energy: -137.092993 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -16.148 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: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -433.381311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.381311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.381311 (E_RNA) where: Base-Base interactions energy: -293.464 where: short stacking energy: -137.188 Base-Backbone interact. energy: -0.246 local terms energy: -139.670677 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -20.833 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: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -436.569314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.569314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.569314 (E_RNA) where: Base-Base interactions energy: -303.420 where: short stacking energy: -133.049 Base-Backbone interact. energy: -0.012 local terms energy: -133.137016 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -40.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -388.071389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.071389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.071389 (E_RNA) where: Base-Base interactions energy: -255.155 where: short stacking energy: -118.882 Base-Backbone interact. energy: -1.061 local terms energy: -131.855536 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -31.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -346.796870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.796870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.796870 (E_RNA) where: Base-Base interactions energy: -237.368 where: short stacking energy: -112.980 Base-Backbone interact. energy: 1.445 local terms energy: -110.873972 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -14.510 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -28.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -346.623403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.623403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.623403 (E_RNA) where: Base-Base interactions energy: -233.873 where: short stacking energy: -88.036 Base-Backbone interact. energy: -0.959 local terms energy: -111.791877 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -13.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -334.910814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.910814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.910814 (E_RNA) where: Base-Base interactions energy: -226.884 where: short stacking energy: -98.190 Base-Backbone interact. energy: 1.520 local terms energy: -109.546534 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -21.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -139.307079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.307079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.307079 (E_RNA) where: Base-Base interactions energy: -61.745 where: short stacking energy: -50.789 Base-Backbone interact. energy: 1.498 local terms energy: -79.060729 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -4.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -132.019270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.019270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.019270 (E_RNA) where: Base-Base interactions energy: -48.709 where: short stacking energy: -46.155 Base-Backbone interact. energy: -0.727 local terms energy: -82.582430 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -14.654 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -0.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -458.916452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.916452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.916452 (E_RNA) where: Base-Base interactions energy: -306.103 where: short stacking energy: -141.586 Base-Backbone interact. energy: 0.749 local terms energy: -153.561625 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -42.049 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: 4 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -465.089814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.089814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.089814 (E_RNA) where: Base-Base interactions energy: -319.616 where: short stacking energy: -140.879 Base-Backbone interact. energy: -0.708 local terms energy: -144.765968 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -45.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -444.349021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.349021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.349021 (E_RNA) where: Base-Base interactions energy: -299.311 where: short stacking energy: -136.686 Base-Backbone interact. energy: -0.192 local terms energy: -144.845413 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -451.659238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.659238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.659238 (E_RNA) where: Base-Base interactions energy: -304.064 where: short stacking energy: -143.433 Base-Backbone interact. energy: -0.018 local terms energy: -147.577656 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -44.936 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: 5, replica: 9 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -344.230903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.230903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.230903 (E_RNA) where: Base-Base interactions energy: -230.131 where: short stacking energy: -101.580 Base-Backbone interact. energy: -0.396 local terms energy: -113.704499 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -22.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -378.303632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.303632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.303632 (E_RNA) where: Base-Base interactions energy: -252.382 where: short stacking energy: -109.251 Base-Backbone interact. energy: -0.247 local terms energy: -125.674763 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -26.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -351.186197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.186197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.186197 (E_RNA) where: Base-Base interactions energy: -237.817 where: short stacking energy: -106.353 Base-Backbone interact. energy: -0.048 local terms energy: -113.321371 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -24.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -336.665930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.665930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.665930 (E_RNA) where: Base-Base interactions energy: -216.024 where: short stacking energy: -93.088 Base-Backbone interact. energy: -0.336 local terms energy: -120.305771 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -33.706 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -12.169 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: 9, replica: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -133.751948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.751948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.751948 (E_RNA) where: Base-Base interactions energy: -44.936 where: short stacking energy: -40.866 Base-Backbone interact. energy: -0.838 local terms energy: -87.978890 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -1.597 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: 10, replica: 3 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -124.540598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.540598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.540598 (E_RNA) where: Base-Base interactions energy: -56.590 where: short stacking energy: -47.785 Base-Backbone interact. energy: -0.229 local terms energy: -67.722135 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -7.791 tors. eta vs tors. theta energy: 0.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -467.474227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.474227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.474227 (E_RNA) where: Base-Base interactions energy: -313.494 where: short stacking energy: -149.890 Base-Backbone interact. energy: 0.142 local terms energy: -154.122338 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -41.788 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: 4 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -467.892900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.892900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.892900 (E_RNA) where: Base-Base interactions energy: -323.470 where: short stacking energy: -141.783 Base-Backbone interact. energy: -0.069 local terms energy: -144.353383 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -38.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -442.033161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.033161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.033161 (E_RNA) where: Base-Base interactions energy: -306.228 where: short stacking energy: -140.104 Base-Backbone interact. energy: -0.062 local terms energy: -135.742997 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -23.273 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: 4, replica: 6 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -433.551613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.551613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.551613 (E_RNA) where: Base-Base interactions energy: -297.891 where: short stacking energy: -136.217 Base-Backbone interact. energy: -0.123 local terms energy: -135.537010 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -22.610 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: 5, replica: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -338.036176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.036176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.036176 (E_RNA) where: Base-Base interactions energy: -216.743 where: short stacking energy: -111.539 Base-Backbone interact. energy: -0.899 local terms energy: -120.393908 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -29.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -353.703748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.703748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.703748 (E_RNA) where: Base-Base interactions energy: -241.484 where: short stacking energy: -100.783 Base-Backbone interact. energy: 0.389 local terms energy: -112.608975 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -19.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -369.113382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.113382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.113382 (E_RNA) where: Base-Base interactions energy: -248.580 where: short stacking energy: -104.037 Base-Backbone interact. energy: -0.087 local terms energy: -120.446679 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -18.172 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: 8, replica: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -335.703021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.703021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.703021 (E_RNA) where: Base-Base interactions energy: -223.606 where: short stacking energy: -109.838 Base-Backbone interact. energy: -0.358 local terms energy: -111.738882 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -20.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -141.689612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.689612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.689612 (E_RNA) where: Base-Base interactions energy: -62.707 where: short stacking energy: -45.834 Base-Backbone interact. energy: 0.131 local terms energy: -79.114401 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -3.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -123.624556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.624556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.624556 (E_RNA) where: Base-Base interactions energy: -45.221 where: short stacking energy: -37.853 Base-Backbone interact. energy: -0.445 local terms energy: -77.958446 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: 0.231 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: 1, replica: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -473.872543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.872543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.872543 (E_RNA) where: Base-Base interactions energy: -330.642 where: short stacking energy: -140.812 Base-Backbone interact. energy: 0.198 local terms energy: -143.428392 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -459.095447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.095447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.095447 (E_RNA) where: Base-Base interactions energy: -312.554 where: short stacking energy: -147.423 Base-Backbone interact. energy: -0.039 local terms energy: -146.502307 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -439.220426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.220426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.220426 (E_RNA) where: Base-Base interactions energy: -290.039 where: short stacking energy: -137.114 Base-Backbone interact. energy: -0.209 local terms energy: -148.973248 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -44.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -428.928461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.928461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.928461 (E_RNA) where: Base-Base interactions energy: -288.181 where: short stacking energy: -134.088 Base-Backbone interact. energy: -0.690 local terms energy: -140.057560 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -36.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -381.834280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.834280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.834280 (E_RNA) where: Base-Base interactions energy: -266.474 where: short stacking energy: -118.191 Base-Backbone interact. energy: -0.271 local terms energy: -115.089826 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -28.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -320.628419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.628419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.628419 (E_RNA) where: Base-Base interactions energy: -215.481 where: short stacking energy: -94.898 Base-Backbone interact. energy: 0.278 local terms energy: -105.425380 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -14.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -349.984276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.984276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.984276 (E_RNA) where: Base-Base interactions energy: -247.719 where: short stacking energy: -106.146 Base-Backbone interact. energy: -0.299 local terms energy: -101.966917 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -12.127 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: 8, replica: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -281.873132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.873132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.873132 (E_RNA) where: Base-Base interactions energy: -178.443 where: short stacking energy: -79.090 Base-Backbone interact. energy: 2.175 local terms energy: -105.605518 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -12.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -135.616246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.616246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.616246 (E_RNA) where: Base-Base interactions energy: -48.044 where: short stacking energy: -47.549 Base-Backbone interact. energy: 3.016 local terms energy: -90.588243 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -15.738 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: 10, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -145.640959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.640959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.640959 (E_RNA) where: Base-Base interactions energy: -56.016 where: short stacking energy: -51.885 Base-Backbone interact. energy: -2.141 local terms energy: -87.483444 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -4.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -475.287470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.287470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.287470 (E_RNA) where: Base-Base interactions energy: -329.850 where: short stacking energy: -135.819 Base-Backbone interact. energy: -0.665 local terms energy: -144.772223 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -459.097090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.097090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.097090 (E_RNA) where: Base-Base interactions energy: -308.605 where: short stacking energy: -141.737 Base-Backbone interact. energy: -0.391 local terms energy: -150.100973 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -45.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -452.782894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.782894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.782894 (E_RNA) where: Base-Base interactions energy: -309.664 where: short stacking energy: -148.111 Base-Backbone interact. energy: -0.031 local terms energy: -143.087506 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -44.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -436.710121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.710121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.710121 (E_RNA) where: Base-Base interactions energy: -294.474 where: short stacking energy: -132.075 Base-Backbone interact. energy: 0.620 local terms energy: -142.856275 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -40.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -383.065891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.065891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.065891 (E_RNA) where: Base-Base interactions energy: -267.026 where: short stacking energy: -116.718 Base-Backbone interact. energy: -0.140 local terms energy: -115.900030 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -27.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -350.743335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.743335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.743335 (E_RNA) where: Base-Base interactions energy: -234.522 where: short stacking energy: -97.056 Base-Backbone interact. energy: -0.425 local terms energy: -115.796723 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -21.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -355.529943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.529943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.529943 (E_RNA) where: Base-Base interactions energy: -242.915 where: short stacking energy: -101.697 Base-Backbone interact. energy: -0.099 local terms energy: -112.516231 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -29.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -268.461440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.461440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.461440 (E_RNA) where: Base-Base interactions energy: -168.150 where: short stacking energy: -81.916 Base-Backbone interact. energy: -0.298 local terms energy: -100.013286 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -19.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -149.013195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.013195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.013195 (E_RNA) where: Base-Base interactions energy: -66.042 where: short stacking energy: -51.485 Base-Backbone interact. energy: -0.379 local terms energy: -82.592246 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -4.740 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: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -127.338548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.338548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.338548 (E_RNA) where: Base-Base interactions energy: -43.665 where: short stacking energy: -42.580 Base-Backbone interact. energy: -0.966 local terms energy: -82.707474 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -16.336 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: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -468.658586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.658586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.658586 (E_RNA) where: Base-Base interactions energy: -308.528 where: short stacking energy: -148.207 Base-Backbone interact. energy: -0.015 local terms energy: -160.115614 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -44.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -449.566447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.566447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.566447 (E_RNA) where: Base-Base interactions energy: -314.947 where: short stacking energy: -137.079 Base-Backbone interact. energy: -0.950 local terms energy: -133.669078 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -34.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -439.701367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.701367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.701367 (E_RNA) where: Base-Base interactions energy: -300.761 where: short stacking energy: -145.161 Base-Backbone interact. energy: -0.022 local terms energy: -138.918291 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -43.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -434.526053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.526053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.526053 (E_RNA) where: Base-Base interactions energy: -292.874 where: short stacking energy: -129.589 Base-Backbone interact. energy: -0.238 local terms energy: -141.413629 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -18.040 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: 5, replica: 9 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -375.301491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.301491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.301491 (E_RNA) where: Base-Base interactions energy: -255.838 where: short stacking energy: -107.304 Base-Backbone interact. energy: -1.535 local terms energy: -117.929146 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -23.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -377.571124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.571124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.571124 (E_RNA) where: Base-Base interactions energy: -254.065 where: short stacking energy: -110.355 Base-Backbone interact. energy: -0.114 local terms energy: -123.392825 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -29.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -319.681695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.681695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.681695 (E_RNA) where: Base-Base interactions energy: -200.713 where: short stacking energy: -80.131 Base-Backbone interact. energy: -0.549 local terms energy: -118.420340 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -22.451 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: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -282.341979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.341979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.341979 (E_RNA) where: Base-Base interactions energy: -173.667 where: short stacking energy: -74.907 Base-Backbone interact. energy: -0.661 local terms energy: -108.013803 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -11.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -145.782753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.782753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.782753 (E_RNA) where: Base-Base interactions energy: -69.069 where: short stacking energy: -43.670 Base-Backbone interact. energy: -1.202 local terms energy: -75.511224 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -3.167 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: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -141.129999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.129999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.129999 (E_RNA) where: Base-Base interactions energy: -65.629 where: short stacking energy: -59.340 Base-Backbone interact. energy: -0.053 local terms energy: -75.448759 where: bonds (distance) C4'-P energy: -11.599 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -9.741 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: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -462.321545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.321545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.321545 (E_RNA) where: Base-Base interactions energy: -306.905 where: short stacking energy: -149.613 Base-Backbone interact. energy: 0.443 local terms energy: -155.860077 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -447.704621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.704621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.704621 (E_RNA) where: Base-Base interactions energy: -297.880 where: short stacking energy: -140.467 Base-Backbone interact. energy: -0.015 local terms energy: -149.810397 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -43.780 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: 4 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -448.023829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.023829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.023829 (E_RNA) where: Base-Base interactions energy: -299.240 where: short stacking energy: -149.098 Base-Backbone interact. energy: -0.786 local terms energy: -147.997667 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -23.755 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: 6 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -433.261689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.261689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.261689 (E_RNA) where: Base-Base interactions energy: -288.025 where: short stacking energy: -130.329 Base-Backbone interact. energy: -0.007 local terms energy: -145.230551 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -40.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -388.634990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.634990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.634990 (E_RNA) where: Base-Base interactions energy: -275.469 where: short stacking energy: -114.256 Base-Backbone interact. energy: -1.369 local terms energy: -111.797292 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -28.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -391.014618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.014618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.014618 (E_RNA) where: Base-Base interactions energy: -262.062 where: short stacking energy: -117.768 Base-Backbone interact. energy: 0.651 local terms energy: -129.603110 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -30.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -294.464772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.464772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.464772 (E_RNA) where: Base-Base interactions energy: -188.260 where: short stacking energy: -78.899 Base-Backbone interact. energy: -0.289 local terms energy: -105.915955 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -23.345 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: 489 Temperature: 1.250000 Total energy: -290.970911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.970911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.970911 (E_RNA) where: Base-Base interactions energy: -188.617 where: short stacking energy: -85.313 Base-Backbone interact. energy: -0.494 local terms energy: -101.860081 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: -22.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -153.640012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.640012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.640012 (E_RNA) where: Base-Base interactions energy: -71.806 where: short stacking energy: -45.010 Base-Backbone interact. energy: 0.116 local terms energy: -81.950429 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: 1.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -142.270978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.270978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.270978 (E_RNA) where: Base-Base interactions energy: -53.223 where: short stacking energy: -48.343 Base-Backbone interact. energy: -0.230 local terms energy: -88.817353 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -4.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -472.294140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.294140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.294140 (E_RNA) where: Base-Base interactions energy: -317.671 where: short stacking energy: -154.625 Base-Backbone interact. energy: -0.452 local terms energy: -154.170451 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -44.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -457.649954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.649954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.649954 (E_RNA) where: Base-Base interactions energy: -305.153 where: short stacking energy: -144.555 Base-Backbone interact. energy: -0.003 local terms energy: -152.494236 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -24.874 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: 3, replica: 4 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -436.289276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.289276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.289276 (E_RNA) where: Base-Base interactions energy: -295.395 where: short stacking energy: -120.514 Base-Backbone interact. energy: -0.105 local terms energy: -140.789604 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -36.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -431.481820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.481820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.481820 (E_RNA) where: Base-Base interactions energy: -285.469 where: short stacking energy: -137.647 Base-Backbone interact. energy: -0.241 local terms energy: -145.772037 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -43.837 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: 5, replica: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -416.444931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.444931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.444931 (E_RNA) where: Base-Base interactions energy: -281.532 where: short stacking energy: -119.129 Base-Backbone interact. energy: -0.350 local terms energy: -134.563141 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -39.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -372.024680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.024680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.024680 (E_RNA) where: Base-Base interactions energy: -246.205 where: short stacking energy: -108.009 Base-Backbone interact. energy: -0.307 local terms energy: -125.513176 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -29.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -304.305632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.305632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.305632 (E_RNA) where: Base-Base interactions energy: -196.319 where: short stacking energy: -79.271 Base-Backbone interact. energy: -1.009 local terms energy: -106.977268 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -12.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -283.621569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.621569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.621569 (E_RNA) where: Base-Base interactions energy: -182.027 where: short stacking energy: -71.895 Base-Backbone interact. energy: 0.015 local terms energy: -101.609549 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -11.466 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: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -135.360300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.360300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.360300 (E_RNA) where: Base-Base interactions energy: -62.552 where: short stacking energy: -43.884 Base-Backbone interact. energy: 1.330 local terms energy: -74.138230 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -1.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -141.143587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.143587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.143587 (E_RNA) where: Base-Base interactions energy: -39.198 where: short stacking energy: -29.881 Base-Backbone interact. energy: -0.246 local terms energy: -101.699417 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -7.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -469.762260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.762260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.762260 (E_RNA) where: Base-Base interactions energy: -309.768 where: short stacking energy: -148.046 Base-Backbone interact. energy: -0.408 local terms energy: -159.586997 where: bonds (distance) C4'-P energy: -30.833 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -449.185054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.185054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.185054 (E_RNA) where: Base-Base interactions energy: -296.504 where: short stacking energy: -141.372 Base-Backbone interact. energy: -0.003 local terms energy: -152.677774 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -42.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -446.220938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.220938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.220938 (E_RNA) where: Base-Base interactions energy: -302.625 where: short stacking energy: -145.152 Base-Backbone interact. energy: -0.161 local terms energy: -143.434546 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -41.006 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: 491 Temperature: 1.050000 Total energy: -423.923726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.923726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.923726 (E_RNA) where: Base-Base interactions energy: -288.071 where: short stacking energy: -133.584 Base-Backbone interact. energy: 0.529 local terms energy: -136.382380 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -376.447774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.447774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.447774 (E_RNA) where: Base-Base interactions energy: -249.320 where: short stacking energy: -109.497 Base-Backbone interact. energy: -1.391 local terms energy: -125.737074 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -30.081 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: 10 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -335.962843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.962843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.962843 (E_RNA) where: Base-Base interactions energy: -203.667 where: short stacking energy: -100.326 Base-Backbone interact. energy: -0.503 local terms energy: -131.792501 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -29.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -341.500360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.500360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.500360 (E_RNA) where: Base-Base interactions energy: -223.684 where: short stacking energy: -92.646 Base-Backbone interact. energy: -1.915 local terms energy: -115.901840 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -20.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -293.651283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.651283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.651283 (E_RNA) where: Base-Base interactions energy: -205.206 where: short stacking energy: -66.206 Base-Backbone interact. energy: -0.258 local terms energy: -88.187115 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -10.772 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: 3 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -137.202165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.202165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.202165 (E_RNA) where: Base-Base interactions energy: -54.734 where: short stacking energy: -54.409 Base-Backbone interact. energy: -1.659 local terms energy: -80.809991 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -3.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -130.898120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.898120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.898120 (E_RNA) where: Base-Base interactions energy: -51.698 where: short stacking energy: -37.249 Base-Backbone interact. energy: 1.349 local terms energy: -80.549093 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: 3.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -458.849671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.849671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.849671 (E_RNA) where: Base-Base interactions energy: -312.519 where: short stacking energy: -147.978 Base-Backbone interact. energy: -0.014 local terms energy: -146.316943 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -41.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -452.602062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.602062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.602062 (E_RNA) where: Base-Base interactions energy: -305.423 where: short stacking energy: -143.629 Base-Backbone interact. energy: 0.700 local terms energy: -147.879730 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -44.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -434.092724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.092724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.092724 (E_RNA) where: Base-Base interactions energy: -277.794 where: short stacking energy: -123.710 Base-Backbone interact. energy: -2.080 local terms energy: -154.218930 where: bonds (distance) C4'-P energy: -33.270 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -40.992 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: 492 Temperature: 1.050000 Total energy: -427.694615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.694615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.694615 (E_RNA) where: Base-Base interactions energy: -281.072 where: short stacking energy: -125.052 Base-Backbone interact. energy: -0.107 local terms energy: -146.515783 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -43.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -402.176366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.176366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.176366 (E_RNA) where: Base-Base interactions energy: -273.499 where: short stacking energy: -126.734 Base-Backbone interact. energy: -0.464 local terms energy: -128.213127 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -33.098 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: 492 Temperature: 1.150000 Total energy: -306.235187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.235187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.235187 (E_RNA) where: Base-Base interactions energy: -201.589 where: short stacking energy: -103.109 Base-Backbone interact. energy: 0.237 local terms energy: -104.882849 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -19.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -322.903025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.903025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.903025 (E_RNA) where: Base-Base interactions energy: -225.166 where: short stacking energy: -90.678 Base-Backbone interact. energy: 1.228 local terms energy: -98.965245 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -16.389 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: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -282.497925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.497925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.497925 (E_RNA) where: Base-Base interactions energy: -178.930 where: short stacking energy: -86.323 Base-Backbone interact. energy: 0.817 local terms energy: -104.384731 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -21.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -190.175411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.175411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.175411 (E_RNA) where: Base-Base interactions energy: -107.649 where: short stacking energy: -45.624 Base-Backbone interact. energy: -0.420 local terms energy: -82.106208 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -13.959 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -3.238 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: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -130.438282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.438282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.438282 (E_RNA) where: Base-Base interactions energy: -48.569 where: short stacking energy: -39.719 Base-Backbone interact. energy: 2.512 local terms energy: -84.381540 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: 0.270 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: 1, replica: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -467.211447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.211447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.211447 (E_RNA) where: Base-Base interactions energy: -312.361 where: short stacking energy: -151.182 Base-Backbone interact. energy: -0.057 local terms energy: -154.792991 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -24.850 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: 4 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -457.743023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.743023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.743023 (E_RNA) where: Base-Base interactions energy: -307.758 where: short stacking energy: -137.698 Base-Backbone interact. energy: -0.285 local terms energy: -149.700265 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -42.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -448.561290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.561290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.561290 (E_RNA) where: Base-Base interactions energy: -296.200 where: short stacking energy: -135.235 Base-Backbone interact. energy: -0.146 local terms energy: -152.215620 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -41.995 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: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -407.273778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.273778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.273778 (E_RNA) where: Base-Base interactions energy: -280.807 where: short stacking energy: -127.850 Base-Backbone interact. energy: 0.443 local terms energy: -126.910243 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -36.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -423.063945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.063945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.063945 (E_RNA) where: Base-Base interactions energy: -290.747 where: short stacking energy: -139.926 Base-Backbone interact. energy: -0.030 local terms energy: -132.286743 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -13.830 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -44.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -322.540855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.540855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.540855 (E_RNA) where: Base-Base interactions energy: -217.908 where: short stacking energy: -91.614 Base-Backbone interact. energy: -0.616 local terms energy: -104.017006 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -15.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -289.299641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.299641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.299641 (E_RNA) where: Base-Base interactions energy: -193.048 where: short stacking energy: -92.040 Base-Backbone interact. energy: 1.619 local terms energy: -97.870476 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -14.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -291.012985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.012985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.012985 (E_RNA) where: Base-Base interactions energy: -174.302 where: short stacking energy: -90.430 Base-Backbone interact. energy: -0.165 local terms energy: -116.545814 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -20.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -149.912623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.912623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.912623 (E_RNA) where: Base-Base interactions energy: -61.389 where: short stacking energy: -47.326 Base-Backbone interact. energy: -0.369 local terms energy: -88.155057 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -2.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -121.838195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.838195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.838195 (E_RNA) where: Base-Base interactions energy: -44.126 where: short stacking energy: -34.868 Base-Backbone interact. energy: -0.497 local terms energy: -77.214784 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: 9.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -444.282337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.282337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.282337 (E_RNA) where: Base-Base interactions energy: -300.875 where: short stacking energy: -141.601 Base-Backbone interact. energy: 0.159 local terms energy: -143.565596 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -453.943708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.943708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.943708 (E_RNA) where: Base-Base interactions energy: -306.656 where: short stacking energy: -139.995 Base-Backbone interact. energy: -0.003 local terms energy: -147.284296 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -44.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -432.076225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.076225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.076225 (E_RNA) where: Base-Base interactions energy: -291.656 where: short stacking energy: -136.705 Base-Backbone interact. energy: -0.815 local terms energy: -139.605485 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -39.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -435.160477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.160477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.160477 (E_RNA) where: Base-Base interactions energy: -296.609 where: short stacking energy: -137.791 Base-Backbone interact. energy: -0.047 local terms energy: -138.504099 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -20.903 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: 5, replica: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -413.612306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.612306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.612306 (E_RNA) where: Base-Base interactions energy: -289.716 where: short stacking energy: -126.840 Base-Backbone interact. energy: -0.470 local terms energy: -123.425823 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -13.745 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -32.331 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: 9 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -313.929465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.929465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.929465 (E_RNA) where: Base-Base interactions energy: -196.857 where: short stacking energy: -81.028 Base-Backbone interact. energy: -0.230 local terms energy: -116.842793 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -12.697 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: 2 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -311.948631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.948631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.948631 (E_RNA) where: Base-Base interactions energy: -202.195 where: short stacking energy: -105.987 Base-Backbone interact. energy: -0.334 local terms energy: -109.419605 where: bonds (distance) C4'-P energy: -12.478 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -26.813 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: 10 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -269.365820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.365820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.365820 (E_RNA) where: Base-Base interactions energy: -172.869 where: short stacking energy: -80.297 Base-Backbone interact. energy: -0.292 local terms energy: -96.205382 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -11.458 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: 1 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -153.559272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.559272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.559272 (E_RNA) where: Base-Base interactions energy: -77.206 where: short stacking energy: -52.907 Base-Backbone interact. energy: 2.089 local terms energy: -78.442285 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -13.836 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -7.101 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: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -122.589334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.589334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.589334 (E_RNA) where: Base-Base interactions energy: -59.685 where: short stacking energy: -47.794 Base-Backbone interact. energy: -0.548 local terms energy: -62.356724 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: 3.057 tors. eta vs tors. theta energy: 1.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -458.840051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.840051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.840051 (E_RNA) where: Base-Base interactions energy: -308.164 where: short stacking energy: -136.511 Base-Backbone interact. energy: -0.513 local terms energy: -150.162985 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -18.684 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: 2, replica: 7 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -431.233530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.233530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.233530 (E_RNA) where: Base-Base interactions energy: -283.940 where: short stacking energy: -127.022 Base-Backbone interact. energy: -0.060 local terms energy: -147.233291 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -35.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -446.387359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.387359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.387359 (E_RNA) where: Base-Base interactions energy: -307.019 where: short stacking energy: -143.946 Base-Backbone interact. energy: -0.008 local terms energy: -139.359733 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -40.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -420.867933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.867933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.867933 (E_RNA) where: Base-Base interactions energy: -283.889 where: short stacking energy: -124.756 Base-Backbone interact. energy: 0.918 local terms energy: -137.897674 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -37.304 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: 495 Temperature: 1.100000 Total energy: -414.740721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.740721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.740721 (E_RNA) where: Base-Base interactions energy: -285.095 where: short stacking energy: -117.574 Base-Backbone interact. energy: -0.731 local terms energy: -128.914619 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -324.365009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.365009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.365009 (E_RNA) where: Base-Base interactions energy: -210.217 where: short stacking energy: -105.067 Base-Backbone interact. energy: -0.217 local terms energy: -113.930518 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -23.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -306.478438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.478438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.478438 (E_RNA) where: Base-Base interactions energy: -193.708 where: short stacking energy: -84.597 Base-Backbone interact. energy: 0.749 local terms energy: -113.519460 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -15.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -300.871728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.871728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.871728 (E_RNA) where: Base-Base interactions energy: -200.528 where: short stacking energy: -101.978 Base-Backbone interact. energy: -0.314 local terms energy: -100.030216 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -16.099 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -25.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -156.740609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.740609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.740609 (E_RNA) where: Base-Base interactions energy: -69.373 where: short stacking energy: -44.934 Base-Backbone interact. energy: -0.764 local terms energy: -86.603700 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -6.562 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: 10, replica: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -130.778111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.778111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.778111 (E_RNA) where: Base-Base interactions energy: -42.995 where: short stacking energy: -35.418 Base-Backbone interact. energy: -0.732 local terms energy: -87.051187 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: 0.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -466.944285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.944285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.944285 (E_RNA) where: Base-Base interactions energy: -323.804 where: short stacking energy: -152.051 Base-Backbone interact. energy: 0.225 local terms energy: -143.365259 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -38.824 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: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -431.771804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.771804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.771804 (E_RNA) where: Base-Base interactions energy: -297.924 where: short stacking energy: -134.037 Base-Backbone interact. energy: 2.631 local terms energy: -136.479442 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -436.829995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.829995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.829995 (E_RNA) where: Base-Base interactions energy: -297.197 where: short stacking energy: -127.575 Base-Backbone interact. energy: -0.429 local terms energy: -139.204101 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -36.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -443.203057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.203057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.203057 (E_RNA) where: Base-Base interactions energy: -296.527 where: short stacking energy: -138.776 Base-Backbone interact. energy: -0.045 local terms energy: -146.630631 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -41.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -423.152101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.152101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.152101 (E_RNA) where: Base-Base interactions energy: -295.572 where: short stacking energy: -140.617 Base-Backbone interact. energy: -0.086 local terms energy: -127.493498 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -13.913 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: 6, replica: 2 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -315.424787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.424787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.424787 (E_RNA) where: Base-Base interactions energy: -207.760 where: short stacking energy: -99.420 Base-Backbone interact. energy: -0.026 local terms energy: -107.638043 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -21.657 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: 496 Temperature: 1.200000 Total energy: -330.613544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.613544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.613544 (E_RNA) where: Base-Base interactions energy: -212.953 where: short stacking energy: -112.763 Base-Backbone interact. energy: -0.676 local terms energy: -116.984291 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -23.739 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: 9 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -311.651201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.651201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.651201 (E_RNA) where: Base-Base interactions energy: -204.199 where: short stacking energy: -86.832 Base-Backbone interact. energy: 0.050 local terms energy: -107.502365 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -18.883 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: 3 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -142.961616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.961616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.961616 (E_RNA) where: Base-Base interactions energy: -56.052 where: short stacking energy: -40.639 Base-Backbone interact. energy: -0.754 local terms energy: -86.154959 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -0.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -166.697508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.697508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.697508 (E_RNA) where: Base-Base interactions energy: -77.959 where: short stacking energy: -48.608 Base-Backbone interact. energy: -0.596 local terms energy: -88.142452 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -2.469 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: 4 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -474.394544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.394544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.394544 (E_RNA) where: Base-Base interactions energy: -318.914 where: short stacking energy: -139.694 Base-Backbone interact. energy: -0.124 local terms energy: -155.356388 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -23.418 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: 2, replica: 6 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -449.675277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.675277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.675277 (E_RNA) where: Base-Base interactions energy: -306.568 where: short stacking energy: -141.196 Base-Backbone interact. energy: -0.114 local terms energy: -142.993428 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -19.874 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: 3, replica: 7 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -419.641343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.641343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.641343 (E_RNA) where: Base-Base interactions energy: -283.330 where: short stacking energy: -128.017 Base-Backbone interact. energy: -0.086 local terms energy: -136.224977 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -444.294982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.294982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.294982 (E_RNA) where: Base-Base interactions energy: -298.804 where: short stacking energy: -143.915 Base-Backbone interact. energy: 0.311 local terms energy: -145.801811 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -15.851 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: 497 Temperature: 1.100000 Total energy: -419.179109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.179109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.179109 (E_RNA) where: Base-Base interactions energy: -280.163 where: short stacking energy: -129.664 Base-Backbone interact. energy: -0.113 local terms energy: -138.903223 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -37.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -325.096077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.096077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.096077 (E_RNA) where: Base-Base interactions energy: -203.574 where: short stacking energy: -103.857 Base-Backbone interact. energy: -0.072 local terms energy: -121.449684 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -24.395 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: 497 Temperature: 1.200000 Total energy: -290.482072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.482072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.482072 (E_RNA) where: Base-Base interactions energy: -190.999 where: short stacking energy: -83.225 Base-Backbone interact. energy: -0.956 local terms energy: -98.526831 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -16.127 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: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -285.040639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.040639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.040639 (E_RNA) where: Base-Base interactions energy: -188.181 where: short stacking energy: -75.220 Base-Backbone interact. energy: -0.397 local terms energy: -96.463313 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -10.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -177.196533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.196533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.196533 (E_RNA) where: Base-Base interactions energy: -85.404 where: short stacking energy: -49.341 Base-Backbone interact. energy: -0.939 local terms energy: -90.853640 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -12.797 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -6.618 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: 497 Temperature: 1.350000 Total energy: -189.723488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.723488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.723488 (E_RNA) where: Base-Base interactions energy: -107.545 where: short stacking energy: -57.418 Base-Backbone interact. energy: -1.080 local terms energy: -81.098215 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -5.723 tors. eta vs tors. theta energy: -6.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -468.770456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.770456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.770456 (E_RNA) where: Base-Base interactions energy: -316.945 where: short stacking energy: -147.529 Base-Backbone interact. energy: -0.202 local terms energy: -151.623183 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -455.158432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.158432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.158432 (E_RNA) where: Base-Base interactions energy: -305.603 where: short stacking energy: -135.026 Base-Backbone interact. energy: 0.212 local terms energy: -149.767704 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -40.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -447.809185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.809185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.809185 (E_RNA) where: Base-Base interactions energy: -302.041 where: short stacking energy: -142.300 Base-Backbone interact. energy: -0.856 local terms energy: -144.911683 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -41.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -406.131806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.131806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.131806 (E_RNA) where: Base-Base interactions energy: -273.344 where: short stacking energy: -121.853 Base-Backbone interact. energy: -0.390 local terms energy: -132.397881 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -34.784 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: 498 Temperature: 1.100000 Total energy: -413.954037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.954037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.954037 (E_RNA) where: Base-Base interactions energy: -271.589 where: short stacking energy: -113.837 Base-Backbone interact. energy: -0.091 local terms energy: -142.274084 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -38.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -329.940728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.940728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.940728 (E_RNA) where: Base-Base interactions energy: -205.708 where: short stacking energy: -113.642 Base-Backbone interact. energy: -1.091 local terms energy: -123.141821 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -14.430 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: 9 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -312.516319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.516319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.516319 (E_RNA) where: Base-Base interactions energy: -217.852 where: short stacking energy: -102.988 Base-Backbone interact. energy: -0.424 local terms energy: -94.240370 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -17.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -321.635824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.635824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.635824 (E_RNA) where: Base-Base interactions energy: -205.010 where: short stacking energy: -85.506 Base-Backbone interact. energy: -0.453 local terms energy: -116.172510 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -30.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -224.491719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.491719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.491719 (E_RNA) where: Base-Base interactions energy: -134.107 where: short stacking energy: -75.896 Base-Backbone interact. energy: 0.097 local terms energy: -90.481431 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -13.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -166.864510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.864510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.864510 (E_RNA) where: Base-Base interactions energy: -82.358 where: short stacking energy: -54.477 Base-Backbone interact. energy: -0.233 local terms energy: -84.273587 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -4.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -457.010601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.010601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.010601 (E_RNA) where: Base-Base interactions energy: -316.514 where: short stacking energy: -141.572 Base-Backbone interact. energy: -0.080 local terms energy: -140.416823 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -37.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -458.832399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.832399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.832399 (E_RNA) where: Base-Base interactions energy: -309.903 where: short stacking energy: -137.161 Base-Backbone interact. energy: -0.716 local terms energy: -148.213422 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -454.285148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.285148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.285148 (E_RNA) where: Base-Base interactions energy: -297.043 where: short stacking energy: -141.239 Base-Backbone interact. energy: -0.031 local terms energy: -157.211196 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -44.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -424.970365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.970365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.970365 (E_RNA) where: Base-Base interactions energy: -283.479 where: short stacking energy: -128.246 Base-Backbone interact. energy: -0.087 local terms energy: -141.404530 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -31.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -409.700211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.700211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.700211 (E_RNA) where: Base-Base interactions energy: -294.412 where: short stacking energy: -123.127 Base-Backbone interact. energy: 2.429 local terms energy: -117.716688 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -31.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -320.663888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.663888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.663888 (E_RNA) where: Base-Base interactions energy: -205.973 where: short stacking energy: -110.374 Base-Backbone interact. energy: -0.120 local terms energy: -114.571490 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -29.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -365.695898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.695898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.695898 (E_RNA) where: Base-Base interactions energy: -241.921 where: short stacking energy: -106.601 Base-Backbone interact. energy: -0.180 local terms energy: -123.595081 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -31.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -302.599005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.599005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.599005 (E_RNA) where: Base-Base interactions energy: -190.572 where: short stacking energy: -76.859 Base-Backbone interact. energy: -0.365 local terms energy: -111.662396 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -20.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -191.891107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.891107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.891107 (E_RNA) where: Base-Base interactions energy: -105.821 where: short stacking energy: -40.960 Base-Backbone interact. energy: 0.488 local terms energy: -86.557547 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: 0.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -152.082139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.082139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.082139 (E_RNA) where: Base-Base interactions energy: -76.894 where: short stacking energy: -51.763 Base-Backbone interact. energy: -0.395 local terms energy: -74.793243 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -14.282 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -1.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -468.996027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.996027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.996027 (E_RNA) where: Base-Base interactions energy: -314.880 where: short stacking energy: -137.769 Base-Backbone interact. energy: -0.093 local terms energy: -154.023664 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -44.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -463.441481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.441481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.441481 (E_RNA) where: Base-Base interactions energy: -318.698 where: short stacking energy: -135.439 Base-Backbone interact. energy: -0.990 local terms energy: -143.752564 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -40.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -438.153028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.153028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.153028 (E_RNA) where: Base-Base interactions energy: -297.211 where: short stacking energy: -137.894 Base-Backbone interact. energy: -0.308 local terms energy: -140.634453 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -39.591 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: 4, replica: 8 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -430.679342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.679342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.679342 (E_RNA) where: Base-Base interactions energy: -283.883 where: short stacking energy: -129.965 Base-Backbone interact. energy: -0.600 local terms energy: -146.196067 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -410.894698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.894698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.894698 (E_RNA) where: Base-Base interactions energy: -289.840 where: short stacking energy: -108.119 Base-Backbone interact. energy: -1.556 local terms energy: -119.498486 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -22.827 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: 500 Temperature: 1.150000 Total energy: -350.694556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.694556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.694556 (E_RNA) where: Base-Base interactions energy: -223.380 where: short stacking energy: -113.203 Base-Backbone interact. energy: -0.348 local terms energy: -126.966693 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -28.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -354.000221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.000221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.000221 (E_RNA) where: Base-Base interactions energy: -238.831 where: short stacking energy: -91.725 Base-Backbone interact. energy: -0.833 local terms energy: -114.336345 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -20.321 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: 10 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -267.170408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.170408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.170408 (E_RNA) where: Base-Base interactions energy: -164.620 where: short stacking energy: -76.862 Base-Backbone interact. energy: 0.147 local terms energy: -102.697230 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -17.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -160.493492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.493492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.493492 (E_RNA) where: Base-Base interactions energy: -71.069 where: short stacking energy: -42.672 Base-Backbone interact. energy: 0.746 local terms energy: -90.171189 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -19.194 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: 10, replica: 3 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -133.408192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.408192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.408192 (E_RNA) where: Base-Base interactions energy: -46.429 where: short stacking energy: -45.144 Base-Backbone interact. energy: 1.233 local terms energy: -88.212039 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -3.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -467.200131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.200131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.200131 (E_RNA) where: Base-Base interactions energy: -315.082 where: short stacking energy: -143.681 Base-Backbone interact. energy: -0.011 local terms energy: -152.107653 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -42.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -473.384143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.384143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.384143 (E_RNA) where: Base-Base interactions energy: -326.843 where: short stacking energy: -142.339 Base-Backbone interact. energy: -1.368 local terms energy: -145.172626 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -40.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -432.623661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.623661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.623661 (E_RNA) where: Base-Base interactions energy: -283.085 where: short stacking energy: -132.839 Base-Backbone interact. energy: -0.262 local terms energy: -149.276472 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -40.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -440.319819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.319819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.319819 (E_RNA) where: Base-Base interactions energy: -293.781 where: short stacking energy: -138.975 Base-Backbone interact. energy: 0.277 local terms energy: -146.815915 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -42.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -409.328749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.328749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.328749 (E_RNA) where: Base-Base interactions energy: -279.932 where: short stacking energy: -119.777 Base-Backbone interact. energy: -0.125 local terms energy: -129.271770 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -37.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -366.635259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.635259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.635259 (E_RNA) where: Base-Base interactions energy: -245.753 where: short stacking energy: -115.057 Base-Backbone interact. energy: -0.100 local terms energy: -120.781470 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -15.758 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: 7, replica: 2 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -302.871983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.871983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.871983 (E_RNA) where: Base-Base interactions energy: -200.695 where: short stacking energy: -97.641 Base-Backbone interact. energy: -0.908 local terms energy: -101.269286 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -18.654 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: 10 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -300.717266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.717266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.717266 (E_RNA) where: Base-Base interactions energy: -194.108 where: short stacking energy: -95.258 Base-Backbone interact. energy: -0.158 local terms energy: -106.451384 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -21.775 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: 501 Temperature: 1.300000 Total energy: -140.893840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.893840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.893840 (E_RNA) where: Base-Base interactions energy: -46.105 where: short stacking energy: -32.790 Base-Backbone interact. energy: -0.317 local terms energy: -94.471284 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -6.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -131.577639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.577639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.577639 (E_RNA) where: Base-Base interactions energy: -48.100 where: short stacking energy: -38.355 Base-Backbone interact. energy: -1.217 local terms energy: -82.260035 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: 0.468 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) replica 4 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 20902848 moves confirmed later: 22833331 all moves confirmed: 43736179 percent of confirmed moves: 5.467022 current total energy: -436.144900 recalc. total energy: -436.144900 replica 6 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 24183051 moves confirmed later: 27162394 all moves confirmed: 51345445 percent of confirmed moves: 6.418181 current total energy: -411.394172 recalc. total energy: -411.394172 replica 8 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 23588294 moves confirmed later: 26311515 all moves confirmed: 49899809 percent of confirmed moves: 6.237476 current total energy: -387.123060 recalc. total energy: -387.123060 replica 5 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 21072376 moves confirmed later: 23072565 all moves confirmed: 44144941 percent of confirmed moves: 5.518118 current total energy: -365.970101 recalc. total energy: -365.970101 replica 9 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 37475760 moves confirmed later: 44584305 all moves confirmed: 82060065 percent of confirmed moves: 10.257508 current total energy: -288.981629 recalc. total energy: -288.981629 replica 7 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 32278104 moves confirmed later: 37747453 all moves confirmed: 70025557 percent of confirmed moves: 8.753195 current total energy: -346.936633 recalc. total energy: -346.936633 replica 10 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 30807096 moves confirmed later: 35805931 all moves confirmed: 66613027 percent of confirmed moves: 8.326628 current total energy: -244.643828 recalc. total energy: -244.643828 replica 2 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 24533954 moves confirmed later: 27576363 all moves confirmed: 52110317 percent of confirmed moves: 6.513790 current total energy: -176.716656 recalc. total energy: -176.716656 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 34633162 moves confirmed later: 40740260 all moves confirmed: 75373422 percent of confirmed moves: 9.421678 current total energy: -77.172387 recalc. total energy: -77.172387 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 47105062 moves confirmed later: 57135536 all moves confirmed: 104240598 percent of confirmed moves: 13.030075 current total energy: -43.615969 recalc. total energy: -43.615969 out arg RESULTS//1/professor-762e6f18_01 Time of doing 8000000 iterations: 6150.133 seconds